4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C22H27N3O3 — CID 122078232

IUPAC4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccccc1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C22H27N3O3/c1-25(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)24-22(28)23-18-13-11-17(12-14-18)21(26)27/h2-10,17-18H,11-15H2,1H3,(H,26,27)(H2,23,24,28)
InChIKeyKXAUAJIZNZRIQM-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.09
Rot. Bonds6

About 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122078232) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122078232
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccccc1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C22H27N3O3/c1-25(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)24-22(28)23-18-13-11-17(12-14-18)21(26)27/h2-10,17-18H,11-15H2,1H3,(H,26,27)(H2,23,24,28)
InChIKeyKXAUAJIZNZRIQM-UHFFFAOYSA-N
XLogP4.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(dimethylamino)-2-methylphenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088906
3-[[2-(methoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031233
4-[(2,3-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61209411
N-[2-[benzyl(methyl)amino]phenyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119864866
4-[[2-(2-fluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094575
4-[3-[acetyl(benzyl)amino]propanoylamino]cyclohexane-1-carboxylic acid
CID 119229266
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086897
cis-(1R,3S)-3-[(2-bromophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173616
4-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077257
1-(1-benzyl-2-oxo-3-pyridinyl)-3-cyclopropylurea
CID 167960559
1-cyclopropyl-3-[2-(hydroxymethyl)phenyl]urea
CID 62699685
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025029

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122078232) is 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is CN(Cc1ccccc1)c1ccccc1NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KXAUAJIZNZRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-25(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)24-22(28)23-18-13-11-17(12-14-18)21(26)27/h2-10,17-18H,11-15H2,1H3,(H,26,27)(H2,23,24,28).
What are the key properties of 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzyl(methyl)amino]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122078232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).