ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine

C29H45N3O — CID 143531453

IUPACethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine
SMILESC/C=C\CNC.CC.CCCCCOc1ccc(Nn2cc(C)c3c2=CCC=CC=3)cc1C
InChIInChI=1S/C22H28N2O.C5H11N.C2H6/c1-4-5-9-14-25-22-13-12-19(15-17(22)2)23-24-16-18(3)20-10-7-6-8-11-21(20)24;1-3-4-5-6-2;1-2/h6-7,10-13,15-16,23H,4-5,8-9,14H2,1-3H3;3-4,6H,5H2,1-2H3;1-2H3/b;4-3-;
InChIKeyJKYDOIMAKZAHJS-LWFKIUJUSA-N
MW451.70 g/mol
LogP5.88
Rot. Bonds9

About ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine

ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine (PubChem CID 143531453) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine.

Molecular Properties

Compound Nameethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine
PubChem CID143531453
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC Nameethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine
SMILESC/C=C\CNC.CC.CCCCCOc1ccc(Nn2cc(C)c3c2=CCC=CC=3)cc1C
InChIInChI=1S/C22H28N2O.C5H11N.C2H6/c1-4-5-9-14-25-22-13-12-19(15-17(22)2)23-24-16-18(3)20-10-7-6-8-11-21(20)24;1-3-4-5-6-2;1-2/h6-7,10-13,15-16,23H,4-5,8-9,14H2,1-3H3;3-4,6H,5H2,1-2H3;1-2H3/b;4-3-;
InChIKeyJKYDOIMAKZAHJS-LWFKIUJUSA-N
XLogP5.88
TPSA38.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine?
The IUPAC name of ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine (CID 143531453) is ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine.
What is the SMILES notation for ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine?
The canonical SMILES for ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine is C/C=C\CNC.CC.CCCCCOc1ccc(Nn2cc(C)c3c2=CCC=CC=3)cc1C.
What is the InChIKey of ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine?
The InChIKey is JKYDOIMAKZAHJS-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H28N2O.C5H11N.C2H6/c1-4-5-9-14-25-22-13-12-19(15-17(22)2)23-24-16-18(3)20-10-7-6-8-11-21(20)24;1-3-4-5-6-2;1-2/h6-7,10-13,15-16,23H,4-5,8-9,14H2,1-3H3;3-4,6H,5H2,1-2H3;1-2H3/b;4-3-;.
What are the key properties of ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine?
ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine has a molecular weight of 451.70 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-methylbut-2-en-1-amine;3-methyl-N-(3-methyl-4-pentoxyphenyl)-7H-cyclohepta[b]pyrrol-1-amine is sourced from PubChem (CID 143531453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).