tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate

C21H30ClN3O3 — CID 69039631

IUPACtert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CCNC2=O)CC1
InChIInChI=1S/C21H30ClN3O3/c1-21(2,3)28-20(27)24-18(15-5-4-6-16(22)13-15)14-7-9-17(10-8-14)25-12-11-23-19(25)26/h4-6,13-14,17-18H,7-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyNGJWLNGRAHVJCI-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate

tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate (PubChem CID 69039631) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate
PubChem CID69039631
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Nametert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CCNC2=O)CC1
InChIInChI=1S/C21H30ClN3O3/c1-21(2,3)28-20(27)24-18(15-5-4-6-16(22)13-15)14-7-9-17(10-8-14)25-12-11-23-19(25)26/h4-6,13-14,17-18H,7-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyNGJWLNGRAHVJCI-UHFFFAOYSA-N
XLogP4.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate
CID 71184441
tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate
CID 69041166
tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate
CID 69040011
tert-butyl N-[(3-chlorophenyl)-[4-(3-ethoxy-6-oxo-2,5-dihydropyrazin-1-yl)cyclohexyl]methyl]carbamate
CID 69039552
tert-butyl N-[(3-chlorophenyl)-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)cyclohexyl]methyl]carbamate
CID 69088884
tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
CID 71184366
[(4-aminocyclohexyl)-(3-chlorophenyl)methyl]carbamic acid
CID 69089641
tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
(5S)-N-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-2,8-dioxo-1,3-diazocane-5-carboxamide
CID 170580436

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate (CID 69039631) is tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CCNC2=O)CC1.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate?
The InChIKey is NGJWLNGRAHVJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-21(2,3)28-20(27)24-18(15-5-4-6-16(22)13-15)14-7-9-17(10-8-14)25-12-11-23-19(25)26/h4-6,13-14,17-18H,7-12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate has a molecular weight of 407.94 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 69039631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).