tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate

C21H30Cl2N2O3 — CID 89367785

IUPACtert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(NC(=O)CCCl)CC1
InChIInChI=1S/C21H30Cl2N2O3/c1-20(2,3)28-19(27)24-14-21(15-5-4-6-16(23)13-15)10-7-17(8-11-21)25-18(26)9-12-22/h4-6,13,17H,7-12,14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyQYJHJGOPUCXSMS-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.79
Rot. Bonds6

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

tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate (PubChem CID 89367785) has the molecular formula C21H30Cl2N2O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
PubChem CID89367785
Molecular FormulaC21H30Cl2N2O3
Molecular Weight429.39 g/mol
Exact Mass428.16
IUPAC Nametert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(NC(=O)CCCl)CC1
InChIInChI=1S/C21H30Cl2N2O3/c1-20(2,3)28-19(27)24-14-21(15-5-4-6-16(23)13-15)10-7-17(8-11-21)25-18(26)9-12-22/h4-6,13,17H,7-12,14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyQYJHJGOPUCXSMS-UHFFFAOYSA-N
XLogP4.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.79
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

tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate
CID 87668985
tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 69089601
tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 69044890
tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
CID 70295633
tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 71184344
tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884190
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-4-(methylamino)butanamide
CID 119749852
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]propanamide
CID 110441339
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate (CID 89367785) is tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(NC(=O)CCCl)CC1.
What is the InChIKey of tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate?
The InChIKey is QYJHJGOPUCXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O3/c1-20(2,3)28-19(27)24-14-21(15-5-4-6-16(23)13-15)10-7-17(8-11-21)25-18(26)9-12-22/h4-6,13,17H,7-12,14H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate has a molecular weight of 429.39 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 89367785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).