3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide

C18H21N3O2 — CID 59959770

IUPAC3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
SMILESCCCc1ccc(CNC(=O)c2cccc(/C(N)=N\O)c2)cc1
InChIInChI=1S/C18H21N3O2/c1-2-4-13-7-9-14(10-8-13)12-20-18(22)16-6-3-5-15(11-16)17(19)21-23/h3,5-11,23H,2,4,12H2,1H3,(H2,19,21)(H,20,22)
InChIKeyWGQDKTCGYNIDNR-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.66
Rot. Bonds6

About 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide

3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide (PubChem CID 59959770) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
PubChem CID59959770
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
SMILESCCCc1ccc(CNC(=O)c2cccc(/C(N)=N\O)c2)cc1
InChIInChI=1S/C18H21N3O2/c1-2-4-13-7-9-14(10-8-13)12-20-18(22)16-6-3-5-15(11-16)17(19)21-23/h3,5-11,23H,2,4,12H2,1H3,(H2,19,21)(H,20,22)
InChIKeyWGQDKTCGYNIDNR-UHFFFAOYSA-N
XLogP2.66
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-iodobenzamide
CID 76932775
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654
N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide
CID 76928576
3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
CID 76996589
3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 76927218
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
CID 77046331
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide?
The IUPAC name of 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide (CID 59959770) is 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide?
The canonical SMILES for 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide is CCCc1ccc(CNC(=O)c2cccc(/C(N)=N\O)c2)cc1.
What is the InChIKey of 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide?
The InChIKey is WGQDKTCGYNIDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-4-13-7-9-14(10-8-13)12-20-18(22)16-6-3-5-15(11-16)17(19)21-23/h3,5-11,23H,2,4,12H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide?
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide has a molecular weight of 311.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide is sourced from PubChem (CID 59959770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).