4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C15H19BrN2O3 — CID 21470552

IUPAC4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1ccc(Br)cc1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19BrN2O3/c16-11-5-6-13(17)12(7-11)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h5-7,9-10H,1-4,8,17H2,(H,18,19)(H,20,21)
InChIKeyJNBCLQNXFFSLIC-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.65
Rot. Bonds4

About 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 21470552) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID21470552
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1ccc(Br)cc1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19BrN2O3/c16-11-5-6-13(17)12(7-11)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h5-7,9-10H,1-4,8,17H2,(H,18,19)(H,20,21)
InChIKeyJNBCLQNXFFSLIC-UHFFFAOYSA-N
XLogP2.65
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106137131
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79526397
2,5-dibromo-N-(cyclopropylmethyl)benzamide
CID 114369762
5-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 38655696
2-amino-N-(cyclopentylmethyl)-5-hydroxybenzamide
CID 107074042
2-amino-N-(cyclohexylmethyl)-5-fluorobenzamide
CID 43371580
1-(2-amino-5-bromobenzoyl)piperidine-4-carboxylic acid
CID 110451174
4-bromo-N-(cyclobutylmethyl)-2-hydroxybenzamide
CID 47435885
4-amino-1-N,2-N-bis(cyclopropylmethyl)benzene-1,2-dicarboxamide
CID 165390196
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380
5-bromo-2-chloro-N-[(3-chlorocyclopentyl)methyl]benzamide
CID 106126328
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 21470552) is 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is Nc1ccc(Br)cc1C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JNBCLQNXFFSLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-11-5-6-13(17)12(7-11)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h5-7,9-10H,1-4,8,17H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21470552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).