3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide

C27H30N4O2 — CID 164589655

IUPAC3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CNC(=O)c2cccc(N/C(N)=C/C=C(\N)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N4O2/c1-2-17-33-24-13-11-20(12-14-24)19-30-27(32)22-9-6-10-23(18-22)31-26(29)16-15-25(28)21-7-4-3-5-8-21/h3-16,18,31H,2,17,19,28-29H2,1H3,(H,30,32)/b25-15-,26-16+
InChIKeyHIFNDHGRHWBZEH-WFOJNGAISA-N
MW442.56 g/mol
LogP4.62
Rot. Bonds10

About 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide

3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide (PubChem CID 164589655) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
PubChem CID164589655
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CNC(=O)c2cccc(N/C(N)=C/C=C(\N)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N4O2/c1-2-17-33-24-13-11-20(12-14-24)19-30-27(32)22-9-6-10-23(18-22)31-26(29)16-15-25(28)21-7-4-3-5-8-21/h3-16,18,31H,2,17,19,28-29H2,1H3,(H,30,32)/b25-15-,26-16+
InChIKeyHIFNDHGRHWBZEH-WFOJNGAISA-N
XLogP4.62
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[(4-hexoxybenzoyl)amino]benzamide
CID 28638882
N-benzyl-3-[[4-(2-ethoxyethoxy)benzoyl]amino]benzamide
CID 28638954
N-[3-(benzylcarbamoyl)phenyl]-2-propoxybenzamide
CID 28638895
N-[(4-aminophenyl)methyl]-3-propoxybenzamide
CID 62921372
N-benzyl-4-[(4-propoxybenzoyl)amino]benzamide
CID 28639944
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
N-[(4-propan-2-yloxyphenyl)methyl]-3-propoxybenzamide
CID 43911104
N-[3-(benzylcarbamoyl)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 28638908
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 46331193
N-benzyl-3-[[2-(4-phenylphenoxy)acetyl]amino]benzamide
CID 28638866
N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842997
N-[[4-(phenoxymethyl)phenyl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 39509628

Frequently Asked Questions

What is the IUPAC name of 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide (CID 164589655) is 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide is CCCOc1ccc(CNC(=O)c2cccc(N/C(N)=C/C=C(\N)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The InChIKey is HIFNDHGRHWBZEH-WFOJNGAISA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-17-33-24-13-11-20(12-14-24)19-30-27(32)22-9-6-10-23(18-22)31-26(29)16-15-25(28)21-7-4-3-5-8-21/h3-16,18,31H,2,17,19,28-29H2,1H3,(H,30,32)/b25-15-,26-16+.
What are the key properties of 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide has a molecular weight of 442.56 g/mol, XLogP of 4.62, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide is sourced from PubChem (CID 164589655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).