N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C13H18ClN3O2 — CID 76946155

IUPACN-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCc1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C13H18ClN3O2/c1-8(2)11(12(15)17-19)13(18)16-7-9-4-3-5-10(14)6-9/h3-6,8,11,19H,7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeySYGGKNNGSQWTAH-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.97
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 76946155) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID76946155
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCc1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C13H18ClN3O2/c1-8(2)11(12(15)17-19)13(18)16-7-9-4-3-5-10(14)6-9/h3-6,8,11,19H,7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeySYGGKNNGSQWTAH-UHFFFAOYSA-N
XLogP1.97
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.97
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

N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutanamide
CID 70795299
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 76988786
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146
2-amino-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 43515242
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 55141686
2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 3957835
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide
CID 81082143
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120983730
(2R)-N-[(3-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2457939
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 76946155) is N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CC(C)C(C(=O)NCc1cccc(Cl)c1)C(N)=NO.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is SYGGKNNGSQWTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-8(2)11(12(15)17-19)13(18)16-7-9-4-3-5-10(14)6-9/h3-6,8,11,19H,7H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 283.76 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 76946155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).