2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide

C14H21N3O2 — CID 76939266

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide
SMILESCCC(C(=O)NCCc1cccc(C)c1)C(N)=NO
InChIInChI=1S/C14H21N3O2/c1-3-12(13(15)17-19)14(18)16-8-7-11-6-4-5-10(2)9-11/h4-6,9,12,19H,3,7-8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyYGYYPQANFZSQDI-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.43
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide

2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide (PubChem CID 76939266) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide
PubChem CID76939266
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide
SMILESCCC(C(=O)NCCc1cccc(C)c1)C(N)=NO
InChIInChI=1S/C14H21N3O2/c1-3-12(13(15)17-19)14(18)16-8-7-11-6-4-5-10(2)9-11/h4-6,9,12,19H,3,7-8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyYGYYPQANFZSQDI-UHFFFAOYSA-N
XLogP1.43
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.43
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'}

Analyze 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-fluorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925067
N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925228
2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62855844
N'-hydroxy-2-[2-(3-methylphenyl)ethylamino]propanimidamide
CID 77028641
(2R)-2-amino-3-methyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 79013185
2-chloro-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314292
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106262399
(2S)-2-amino-3,3-dimethyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62315395
2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 76939038
2-(aminomethyl)-2-ethyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62312850
1-[2-(3-methylphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910466
6-amino-N-[2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
CID 62313054

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide (CID 76939266) is 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide is CCC(C(=O)NCCc1cccc(C)c1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide?
The InChIKey is YGYYPQANFZSQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-12(13(15)17-19)14(18)16-8-7-11-6-4-5-10(2)9-11/h4-6,9,12,19H,3,7-8H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide has a molecular weight of 263.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide is sourced from PubChem (CID 76939266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).