N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide

C25H31N3O — CID 142263105

IUPACN-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide
SMILESC/N=C(\C)N/C(C)=C(C)\C=C\c1cc(C(=O)N(C)Cc2ccccc2)ccc1C
InChIInChI=1S/C25H31N3O/c1-18(20(3)27-21(4)26-5)12-14-23-16-24(15-13-19(23)2)25(29)28(6)17-22-10-8-7-9-11-22/h7-16H,17H2,1-6H3,(H,26,27)/b14-12+,20-18-
InChIKeyHNELWTXXRQYOKF-YTLUUGJSSA-N
MW389.54 g/mol
LogP5.21
Rot. Bonds6

About N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide

N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide (PubChem CID 142263105) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide
PubChem CID142263105
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC NameN-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide
SMILESC/N=C(\C)N/C(C)=C(C)\C=C\c1cc(C(=O)N(C)Cc2ccccc2)ccc1C
InChIInChI=1S/C25H31N3O/c1-18(20(3)27-21(4)26-5)12-14-23-16-24(15-13-19(23)2)25(29)28(6)17-22-10-8-7-9-11-22/h7-16H,17H2,1-6H3,(H,26,27)/b14-12+,20-18-
InChIKeyHNELWTXXRQYOKF-YTLUUGJSSA-N
XLogP5.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 26162821
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N-benzyl-3-(diethylsulfamoyl)-N,4-dimethylbenzamide
CID 27665708
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CID 109054531
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide?
The IUPAC name of N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide (CID 142263105) is N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide.
What is the SMILES notation for N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide?
The canonical SMILES for N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide is C/N=C(\C)N/C(C)=C(C)\C=C\c1cc(C(=O)N(C)Cc2ccccc2)ccc1C.
What is the InChIKey of N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide?
The InChIKey is HNELWTXXRQYOKF-YTLUUGJSSA-N. The full InChI is InChI=1S/C25H31N3O/c1-18(20(3)27-21(4)26-5)12-14-23-16-24(15-13-19(23)2)25(29)28(6)17-22-10-8-7-9-11-22/h7-16H,17H2,1-6H3,(H,26,27)/b14-12+,20-18-.
What are the key properties of N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide?
N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide has a molecular weight of 389.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(1E,3Z)-4-[(C,N-dimethylcarbonimidoyl)amino]-3-methylpenta-1,3-dienyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 142263105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).