N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C25H31FN4O4 — CID 143821859

IUPACN-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILES[H]/N=C/C(=C\N)c1cc(OCCCN(C)C)c(NC(=O)C2COc3ccc(OC)cc3C2)cc1F
InChIInChI=1S/C25H31FN4O4/c1-30(2)7-4-8-33-24-11-20(18(13-27)14-28)21(26)12-22(24)29-25(31)17-9-16-10-19(32-3)5-6-23(16)34-15-17/h5-6,10-14,17,27H,4,7-9,15,28H2,1-3H3,(H,29,31)/b18-14+,27-13+
InChIKeyJMRVZMAMXLSLTD-RLMXHAGKSA-N
MW470.55 g/mol
LogP3.30
Rot. Bonds10

About N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 143821859) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID143821859
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC NameN-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILES[H]/N=C/C(=C\N)c1cc(OCCCN(C)C)c(NC(=O)C2COc3ccc(OC)cc3C2)cc1F
InChIInChI=1S/C25H31FN4O4/c1-30(2)7-4-8-33-24-11-20(18(13-27)14-28)21(26)12-22(24)29-25(31)17-9-16-10-19(32-3)5-6-23(16)34-15-17/h5-6,10-14,17,27H,4,7-9,15,28H2,1-3H3,(H,29,31)/b18-14+,27-13+
InChIKeyJMRVZMAMXLSLTD-RLMXHAGKSA-N
XLogP3.30
TPSA109.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[2-(dimethylamino)ethoxy]phenyl]-6-N,6-N-dimethyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
CID 143821855
(3S)-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566172
(3R)-N-[2-[3-(dimethylamino)propoxy]-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566085
(3S)-N-(4-bromo-2-fluorophenyl)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713276
(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566076
N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077923
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310770
6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076566
(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124636170
N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310901
6-methoxy-N-propyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578230

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 143821859) is N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is [H]/N=C/C(=C\N)c1cc(OCCCN(C)C)c(NC(=O)C2COc3ccc(OC)cc3C2)cc1F.
What is the InChIKey of N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is JMRVZMAMXLSLTD-RLMXHAGKSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-30(2)7-4-8-33-24-11-20(18(13-27)14-28)21(26)12-22(24)29-25(31)17-9-16-10-19(32-3)5-6-23(16)34-15-17/h5-6,10-14,17,27H,4,7-9,15,28H2,1-3H3,(H,29,31)/b18-14+,27-13+.
What are the key properties of N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 143821859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).