3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide

C12H19N5O — CID 107811886

IUPAC3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide
SMILESCC(C)C/N=C(\NN)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C12H19N5O/c1-8(2)7-15-12(17-14)16-10-5-3-4-9(6-10)11(13)18/h3-6,8H,7,14H2,1-2H3,(H2,13,18)(H2,15,16,17)
InChIKeyDHSPAMMQMKMHQW-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.67
Rot. Bonds4

About 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide

3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide (PubChem CID 107811886) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide.

Molecular Properties

Compound Name3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide
PubChem CID107811886
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide
SMILESCC(C)C/N=C(\NN)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C12H19N5O/c1-8(2)7-15-12(17-14)16-10-5-3-4-9(6-10)11(13)18/h3-6,8H,7,14H2,1-2H3,(H2,13,18)(H2,15,16,17)
InChIKeyDHSPAMMQMKMHQW-UHFFFAOYSA-N
XLogP0.67
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide
CID 116511353
3-[(N-amino-N'-cyclopropylcarbamimidoyl)amino]benzamide
CID 107811889
3-[(N'-propan-2-ylcarbamimidoyl)amino]benzamide
CID 107811857
1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 116512523
3-(2-aminopropanoylamino)benzamide
CID 61258270
3-[[3-(3-methylbutanoylamino)benzoyl]amino]benzamide
CID 9325774
3-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 54817579
3-[(2-hydroxy-2,3-dimethylbutyl)amino]benzamide
CID 114003701
1-amino-2-(2-methylpropyl)-3-naphthalen-1-ylguanidine
CID 116511489
3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
CID 53365173
3-(2,4-dimethylpentylamino)benzamide
CID 114200196
N-[3-(2-aminoacetyl)phenyl]acetamide
CID 23372958

Frequently Asked Questions

What is the IUPAC name of 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide?
The IUPAC name of 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide (CID 107811886) is 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide.
What is the SMILES notation for 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide?
The canonical SMILES for 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide is CC(C)C/N=C(\NN)Nc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide?
The InChIKey is DHSPAMMQMKMHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-8(2)7-15-12(17-14)16-10-5-3-4-9(6-10)11(13)18/h3-6,8H,7,14H2,1-2H3,(H2,13,18)(H2,15,16,17).
What are the key properties of 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide?
3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide has a molecular weight of 249.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide is sourced from PubChem (CID 107811886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).