trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

C16H19BrN2O4 — CID 6959180

IUPACtrans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)NNC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1Br
InChIInChI=1S/C16H19BrN2O4/c1-9-6-7-10(8-13(9)17)14(20)18-19-15(21)11-4-2-3-5-12(11)16(22)23/h6-8,11-12H,2-5H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1
InChIKeyUZAVMGAJMBSCOA-RYUDHWBXSA-N
MW383.24 g/mol
LogP2.41
Rot. Bonds3

About trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 6959180) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID6959180
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Nametrans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)NNC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1Br
InChIInChI=1S/C16H19BrN2O4/c1-9-6-7-10(8-13(9)17)14(20)18-19-15(21)11-4-2-3-5-12(11)16(22)23/h6-8,11-12H,2-5H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1
InChIKeyUZAVMGAJMBSCOA-RYUDHWBXSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1013445
trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 842313
(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738364
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509550
trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547888
3-bromo-N-(2-bromocycloheptyl)-4-methylbenzamide
CID 113395139
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547883
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 7311337
(3-bromo-4-methylphenyl)-cyclopentylmethanone
CID 82122935

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 6959180) is trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)NNC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1Br.
What is the InChIKey of trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UZAVMGAJMBSCOA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-9-6-7-10(8-13(9)17)14(20)18-19-15(21)11-4-2-3-5-12(11)16(22)23/h6-8,11-12H,2-5H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 383.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 6959180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).