(Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane

C31H43N3O5 — CID 144978711

IUPAC(Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane
SMILESCC.CCCCC(CCC)Oc1ccc2cc(NC(=O)/C(N)=C/NCc3ccc(OC)cc3)c(=O)oc2c1C
InChIInChI=1S/C29H37N3O5.C2H6/c1-5-7-9-23(8-6-2)36-26-15-12-21-16-25(29(34)37-27(21)19(26)3)32-28(33)24(30)18-31-17-20-10-13-22(35-4)14-11-20;1-2/h10-16,18,23,31H,5-9,17,30H2,1-4H3,(H,32,33);1-2H3/b24-18-;
InChIKeyDTWJOTQZBNUHDG-XWASNXTISA-N
MW537.70 g/mol
LogP6.40
Rot. Bonds13

About (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane

(Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane (PubChem CID 144978711) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane.

Molecular Properties

Compound Name(Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane
PubChem CID144978711
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane
SMILESCC.CCCCC(CCC)Oc1ccc2cc(NC(=O)/C(N)=C/NCc3ccc(OC)cc3)c(=O)oc2c1C
InChIInChI=1S/C29H37N3O5.C2H6/c1-5-7-9-23(8-6-2)36-26-15-12-21-16-25(29(34)37-27(21)19(26)3)32-28(33)24(30)18-31-17-20-10-13-22(35-4)14-11-20;1-2/h10-16,18,23,31H,5-9,17,30H2,1-4H3,(H,32,33);1-2H3/b24-18-;
InChIKeyDTWJOTQZBNUHDG-XWASNXTISA-N
XLogP6.40
TPSA115.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide
CID 144978696
4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
CID 57399318
(Z)-1-N-[(4-methoxyphenyl)methyl]prop-1-ene-1,2-diamine
CID 144820238
N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide
CID 54577222
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
CID 53260417
N-(1-aminohexan-2-yl)-2-(3-fluoro-4-methoxyphenyl)acetamide;hydrochloride
CID 119664953
N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794114
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
CID 1332926
2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid
CID 83040391
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane?
The IUPAC name of (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane (CID 144978711) is (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane.
What is the SMILES notation for (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane?
The canonical SMILES for (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane is CC.CCCCC(CCC)Oc1ccc2cc(NC(=O)/C(N)=C/NCc3ccc(OC)cc3)c(=O)oc2c1C.
What is the InChIKey of (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane?
The InChIKey is DTWJOTQZBNUHDG-XWASNXTISA-N. The full InChI is InChI=1S/C29H37N3O5.C2H6/c1-5-7-9-23(8-6-2)36-26-15-12-21-16-25(29(34)37-27(21)19(26)3)32-28(33)24(30)18-31-17-20-10-13-22(35-4)14-11-20;1-2/h10-16,18,23,31H,5-9,17,30H2,1-4H3,(H,32,33);1-2H3/b24-18-;.
What are the key properties of (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane?
(Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane has a molecular weight of 537.70 g/mol, XLogP of 6.40, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[(4-methoxyphenyl)methylamino]-N-(8-methyl-7-octan-4-yloxy-2-oxochromen-3-yl)prop-2-enamide;ethane is sourced from PubChem (CID 144978711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).