3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide

C18H21N3O — CID 163491038

IUPAC3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide
SMILESC/C=C(\C)c1c(N)cc(C(=O)NCc2ccccc2)cc1N
InChIInChI=1S/C18H21N3O/c1-3-12(2)17-15(19)9-14(10-16(17)20)18(22)21-11-13-7-5-4-6-8-13/h3-10H,11,19-20H2,1-2H3,(H,21,22)/b12-3+
InChIKeyCMQGEOJZFCSHFN-KGVSQERTSA-N
MW295.39 g/mol
LogP3.20
Rot. Bonds4

About 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide

3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide (PubChem CID 163491038) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide.

Molecular Properties

Compound Name3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide
PubChem CID163491038
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide
SMILESC/C=C(\C)c1c(N)cc(C(=O)NCc2ccccc2)cc1N
InChIInChI=1S/C18H21N3O/c1-3-12(2)17-15(19)9-14(10-16(17)20)18(22)21-11-13-7-5-4-6-8-13/h3-10H,11,19-20H2,1-2H3,(H,21,22)/b12-3+
InChIKeyCMQGEOJZFCSHFN-KGVSQERTSA-N
XLogP3.20
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-benzyl-4-methylbenzamide
CID 12607982
N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
3-N-benzyl-1-N,5-dimethylbenzene-1,3-dicarboxamide
CID 143752516
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
2-amino-N-benzylpyridine-4-carboxamide
CID 18752897
4-amino-N-benzyl-3-prop-2-enoxybenzamide
CID 82069770
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
N-benzyl-3,5-dinitrobenzamide
CID 4296325
4-amino-N-benzyl-2-methylquinoline-6-carboxamide
CID 15133405
N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide
CID 168873200

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide?
The IUPAC name of 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide (CID 163491038) is 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide.
What is the SMILES notation for 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide?
The canonical SMILES for 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide is C/C=C(\C)c1c(N)cc(C(=O)NCc2ccccc2)cc1N.
What is the InChIKey of 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide?
The InChIKey is CMQGEOJZFCSHFN-KGVSQERTSA-N. The full InChI is InChI=1S/C18H21N3O/c1-3-12(2)17-15(19)9-14(10-16(17)20)18(22)21-11-13-7-5-4-6-8-13/h3-10H,11,19-20H2,1-2H3,(H,21,22)/b12-3+.
What are the key properties of 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide?
3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide has a molecular weight of 295.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-benzyl-4-[(E)-but-2-en-2-yl]benzamide is sourced from PubChem (CID 163491038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).