4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

C21H30N2O4 — CID 122001389

IUPAC4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C2(CNC(=O)NC3CCC(C(=O)O)CC3)CCCC2)c1
InChIInChI=1S/C21H30N2O4/c1-27-18-6-4-5-16(13-18)21(11-2-3-12-21)14-22-20(26)23-17-9-7-15(8-10-17)19(24)25/h4-6,13,15,17H,2-3,7-12,14H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyHQTKXDUCIHNJOZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.45
Rot. Bonds6

About 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122001389) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122001389
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C2(CNC(=O)NC3CCC(C(=O)O)CC3)CCCC2)c1
InChIInChI=1S/C21H30N2O4/c1-27-18-6-4-5-16(13-18)21(11-2-3-12-21)14-22-20(26)23-17-9-7-15(8-10-17)19(24)25/h4-6,13,15,17H,2-3,7-12,14H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyHQTKXDUCIHNJOZ-UHFFFAOYSA-N
XLogP3.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
N-[[1-(3-methoxyphenyl)cyclohexyl]methyl]cyclopropanamine
CID 62594616
cis-(1S,3R)-3-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676107
4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023538
4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030435
1-cyclopentyl-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214574
1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111109756
4-amino-3-methoxy-N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]butanamide
CID 120592015
2-amino-N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120792751
4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122014637
4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006589
4-hydroxy-N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119780127

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122001389) is 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is COc1cccc(C2(CNC(=O)NC3CCC(C(=O)O)CC3)CCCC2)c1.
What is the InChIKey of 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HQTKXDUCIHNJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-27-18-6-4-5-16(13-18)21(11-2-3-12-21)14-22-20(26)23-17-9-7-15(8-10-17)19(24)25/h4-6,13,15,17H,2-3,7-12,14H2,1H3,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122001389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).