[4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid

C20H29ClN2O4 — CID 89388746

IUPAC[4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN(C(=O)C(C)(C)CCl)C2CCC(NC(=O)O)CC2)cc1
InChIInChI=1S/C20H29ClN2O4/c1-20(2,13-21)18(24)23(12-14-4-10-17(27-3)11-5-14)16-8-6-15(7-9-16)22-19(25)26/h4-5,10-11,15-16,22H,6-9,12-13H2,1-3H3,(H,25,26)
InChIKeyFVONKADLRXHNEJ-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.87
Rot. Bonds7

About [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid

[4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid (PubChem CID 89388746) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid
PubChem CID89388746
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name[4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN(C(=O)C(C)(C)CCl)C2CCC(NC(=O)O)CC2)cc1
InChIInChI=1S/C20H29ClN2O4/c1-20(2,13-21)18(24)23(12-14-4-10-17(27-3)11-5-14)16-8-6-15(7-9-16)22-19(25)26/h4-5,10-11,15-16,22H,6-9,12-13H2,1-3H3,(H,25,26)
InChIKeyFVONKADLRXHNEJ-UHFFFAOYSA-N
XLogP3.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 115426364
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
N-cyclopropyl-4-[[cyclopropyl-[2-(4-methoxyphenoxy)acetyl]amino]methyl]benzamide
CID 33341644
2-tert-butylsulfanyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 134052775
N-[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 108559556
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(methylamino)acetamide
CID 60686602
(2S)-N-cyclopropyl-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-phenylacetamide
CID 8770772
tert-butyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596382
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4085940
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 39350832

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid (CID 89388746) is [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid is COc1ccc(CN(C(=O)C(C)(C)CCl)C2CCC(NC(=O)O)CC2)cc1.
What is the InChIKey of [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid?
The InChIKey is FVONKADLRXHNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-20(2,13-21)18(24)23(12-14-4-10-17(27-3)11-5-14)16-8-6-15(7-9-16)22-19(25)26/h4-5,10-11,15-16,22H,6-9,12-13H2,1-3H3,(H,25,26).
What are the key properties of [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid?
[4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid has a molecular weight of 396.92 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 89388746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).