2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide

C16H19BrN4O2 — CID 91885636

IUPAC2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2N)CCCCC1
InChIInChI=1S/C16H19BrN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
InChIKeyKVQZUZVIKTWMTQ-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.10
Rot. Bonds4

About 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide

2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 91885636) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
PubChem CID91885636
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2N)CCCCC1
InChIInChI=1S/C16H19BrN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
InChIKeyKVQZUZVIKTWMTQ-UHFFFAOYSA-N
XLogP2.10
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide (CID 91885636) is 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2N)CCCCC1.
What is the InChIKey of 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is KVQZUZVIKTWMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22).
What are the key properties of 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 379.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 91885636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).