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

C25H27N5O2 — CID 177054919

IUPACN-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide
SMILES[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/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/h4-16,26,28H,2,27H2,1,3H3,(H,29,31)(H,30,32)/b7-4-,17-6+,23-14-,26-15+
InChIKeyMCZFXROUGHPTPG-VGLGHUQLSA-N
MW429.52 g/mol
LogP4.47
Rot. Bonds9

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

N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide (PubChem CID 177054919) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 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.

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
PubChem CID177054919
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide
SMILES[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/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/h4-16,26,28H,2,27H2,1,3H3,(H,29,31)(H,30,32)/b7-4-,17-6+,23-14-,26-15+
InChIKeyMCZFXROUGHPTPG-VGLGHUQLSA-N
XLogP4.47
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
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 (CID 177054919) is N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide.
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?
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 is [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?
The InChIKey is MCZFXROUGHPTPG-VGLGHUQLSA-N. The full InChI is InChI=1S/C25H27N5O2/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/h4-16,26,28H,2,27H2,1,3H3,(H,29,31)(H,30,32)/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?
N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide has a molecular weight of 429.52 g/mol, XLogP of 4.47, 9 rotatable bonds, 5 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 177054919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).