N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide

C13H17N3O2 — CID 54884608

IUPACN-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
SMILESCN(CC1CC1)C(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H17N3O2/c1-16(8-9-2-3-9)13(17)11-6-4-10(5-7-11)12(14)15-18/h4-7,9,18H,2-3,8H2,1H3,(H2,14,15)
InChIKeyXINYZWDWQLOBCN-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.26
Rot. Bonds4

About N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide

N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide (PubChem CID 54884608) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
PubChem CID54884608
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
SMILESCN(CC1CC1)C(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H17N3O2/c1-16(8-9-2-3-9)13(17)11-6-4-10(5-7-11)12(14)15-18/h4-7,9,18H,2-3,8H2,1H3,(H2,14,15)
InChIKeyXINYZWDWQLOBCN-UHFFFAOYSA-N
XLogP1.26
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
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-(cyclopentylmethyl)-4-(N'-hydroxycarbamimidoyl)-N-methylbenzamide
CID 77003917
4-[(E)-N'-hydroxycarbamimidoyl]-N,N-dimethylbenzamide
CID 165437218
N-(cyclohexylmethyl)-4-hydroxy-N-methylbenzamide
CID 54948596
4-amino-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63725878
3-amino-N-(cyclopropylmethyl)-N-methylbenzamide
CID 60947602
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 54999768
N-(2-ethoxyethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 81062151
6-[cyclopropylmethyl(methyl)amino]-N'-hydroxypyridine-3-carboximidamide
CID 60984897
4-[[cyclohexylmethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904274
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylcyclohexyl)benzamide
CID 76912108
N-(cyclopropylmethyl)-3-hydroxy-4-iodo-N-methylbenzamide
CID 104627771
4-bromo-N-(cyclopropylmethyl)-N,3-dimethylbenzamide
CID 115770194

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide (CID 54884608) is N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide is CN(CC1CC1)C(=O)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide?
The InChIKey is XINYZWDWQLOBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(8-9-2-3-9)13(17)11-6-4-10(5-7-11)12(14)15-18/h4-7,9,18H,2-3,8H2,1H3,(H2,14,15).
What are the key properties of N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide?
N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide has a molecular weight of 247.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide is sourced from PubChem (CID 54884608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).