N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal

C28H31N5O3 — CID 177054918

IUPACN-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal
SMILESC=CC=O.[H]/N=C/C=C(N)/C(C)=C/C=C\C(=C)C(=O)Nc1ccc(NC(=O)c2cccc(NC)c2)cc1
InChIInChI=1S/C25H27N5O2.C3H4O/c1-17(23(27)14-15-26)6-4-7-18(2)24(31)29-20-10-12-21(13-11-20)30-25(32)19-8-5-9-22(16-19)28-3;1-2-3-4/h4-16,26,28H,2,27H2,1,3H3,(H,29,31)(H,30,32);2-3H,1H2/b7-4-,17-6+,23-14-,26-15+;
InChIKeyXAHRNSKVXKEYMX-AEBDQWFNSA-N
MW485.59 g/mol
LogP4.84
Rot. Bonds10

About N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal

N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal (PubChem CID 177054918) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal.

Molecular Properties

Compound NameN-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal
PubChem CID177054918
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal
SMILESC=CC=O.[H]/N=C/C=C(N)/C(C)=C/C=C\C(=C)C(=O)Nc1ccc(NC(=O)c2cccc(NC)c2)cc1
InChIInChI=1S/C25H27N5O2.C3H4O/c1-17(23(27)14-15-26)6-4-7-18(2)24(31)29-20-10-12-21(13-11-20)30-25(32)19-8-5-9-22(16-19)28-3;1-2-3-4/h4-16,26,28H,2,27H2,1,3H3,(H,29,31)(H,30,32);2-3H,1H2/b7-4-,17-6+,23-14-,26-15+;
InChIKeyXAHRNSKVXKEYMX-AEBDQWFNSA-N
XLogP4.84
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal with MolForge

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Related Compounds

N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide
CID 177054919
6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 142361945
1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide
CID 158849064
N-(4-carbamoylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 29404148
3-(methylamino)benzamide
CID 18727714
ethane;3-(methylamino)benzamide
CID 142071023
3-(carbamoylamino)-N-[4-(dimethylamino)phenyl]benzamide
CID 78776448
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
(2E,4Z)-N-(3-acetylphenyl)-5-hydroxy-2-methylpenta-2,4-dienamide
CID 163743441
3-(methylamino)-N-(1H-pyrrol-3-yl)benzamide
CID 115160837
N-[3-[(4-acetamidophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 51179863
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal?
The IUPAC name of N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal (CID 177054918) is N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal.
What is the SMILES notation for N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal?
The canonical SMILES for N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal is C=CC=O.[H]/N=C/C=C(N)/C(C)=C/C=C\C(=C)C(=O)Nc1ccc(NC(=O)c2cccc(NC)c2)cc1.
What is the InChIKey of N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal?
The InChIKey is XAHRNSKVXKEYMX-AEBDQWFNSA-N. The full InChI is InChI=1S/C25H27N5O2.C3H4O/c1-17(23(27)14-15-26)6-4-7-18(2)24(31)29-20-10-12-21(13-11-20)30-25(32)19-8-5-9-22(16-19)28-3;1-2-3-4/h4-16,26,28H,2,27H2,1,3H3,(H,29,31)(H,30,32);2-3H,1H2/b7-4-,17-6+,23-14-,26-15+;.
What are the key properties of N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal?
N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal has a molecular weight of 485.59 g/mol, XLogP of 4.84, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal is sourced from PubChem (CID 177054918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).