2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane

C36H54FN5O3 — CID 169241324

IUPAC2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane
SMILESC=C.CCC.CN.CO.COc1cc(C)cc(/C=C(/C)N)c1N.O=CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)C2)C1CC1
InChIInChI=1S/C18H17FN2O.C11H16N2O.C3H8.C2H4.CH5N.CH4O/c19-14-5-3-12(4-6-14)18-15-7-13(15)8-17(21-18)16(9-20-10-22)11-1-2-11;1-7-4-9(6-8(2)12)11(13)10(5-7)14-3;1-3-2;3*1-2/h3-6,8,10-11,16H,1-2,7,9H2,(H,20,22);4-6H,12-13H2,1-3H3;3H2,1-2H3;1-2H2;2H2,1H3;2H,1H3/b;8-6-;;;;
InChIKeyBZJZJHGIQQHYNY-ZXEODNCMSA-N
MW623.86 g/mol
LogP6.34
Rot. Bonds8

About 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane

2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane (PubChem CID 169241324) has the molecular formula C36H54FN5O3 and a molecular weight of 623.86 g/mol. Its IUPAC name is 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane.

Molecular Properties

Compound Name2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane
PubChem CID169241324
Molecular FormulaC36H54FN5O3
Molecular Weight623.86 g/mol
Exact Mass623.42
IUPAC Name2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane
SMILESC=C.CCC.CN.CO.COc1cc(C)cc(/C=C(/C)N)c1N.O=CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)C2)C1CC1
InChIInChI=1S/C18H17FN2O.C11H16N2O.C3H8.C2H4.CH5N.CH4O/c19-14-5-3-12(4-6-14)18-15-7-13(15)8-17(21-18)16(9-20-10-22)11-1-2-11;1-7-4-9(6-8(2)12)11(13)10(5-7)14-3;1-3-2;3*1-2/h3-6,8,10-11,16H,1-2,7,9H2,(H,20,22);4-6H,12-13H2,1-3H3;3H2,1-2H3;1-2H2;2H2,1H3;2H,1H3/b;8-6-;;;;
InChIKeyBZJZJHGIQQHYNY-ZXEODNCMSA-N
XLogP6.34
TPSA149.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide
CID 156872491
N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(1-methoxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]formamide
CID 169241090
CID 169240874
CID 169240874
8-chloro-3,6-dimethylquinoline;N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(1-methoxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]formamide;formamide
CID 169241089
2-[6-(1-cyclopropyl-2-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]-2-methylpropanamide
CID 169264915
2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide
CID 169240953
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
CID 166807792
4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane
CID 169265034
4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine
CID 169241223
2-cyclopropyl-N-[1-[2-(difluoromethyl)-7-methoxyindazol-5-yl]ethenyl]-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine
CID 169240906
3-chloro-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide;formaldehyde;methanamine
CID 164910750
2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine
CID 156718238

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane?
The IUPAC name of 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane (CID 169241324) is 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane.
What is the SMILES notation for 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane?
The canonical SMILES for 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane is C=C.CCC.CN.CO.COc1cc(C)cc(/C=C(/C)N)c1N.O=CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)C2)C1CC1.
What is the InChIKey of 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane?
The InChIKey is BZJZJHGIQQHYNY-ZXEODNCMSA-N. The full InChI is InChI=1S/C18H17FN2O.C11H16N2O.C3H8.C2H4.CH5N.CH4O/c19-14-5-3-12(4-6-14)18-15-7-13(15)8-17(21-18)16(9-20-10-22)11-1-2-11;1-7-4-9(6-8(2)12)11(13)10(5-7)14-3;1-3-2;3*1-2/h3-6,8,10-11,16H,1-2,7,9H2,(H,20,22);4-6H,12-13H2,1-3H3;3H2,1-2H3;1-2H2;2H2,1H3;2H,1H3/b;8-6-;;;;.
What are the key properties of 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane?
2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane has a molecular weight of 623.86 g/mol, XLogP of 6.34, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane is sourced from PubChem (CID 169241324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).