tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate

C26H35ClN2O3 — CID 59683614

IUPACtert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(Cl)cc2)cc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H35ClN2O3/c1-26(2,3)32-25(30)29(4)23-13-11-22(12-14-23)28-17-20-16-19(8-15-24(20)31-5)18-6-9-21(27)10-7-18/h6-10,15-16,22-23,28H,11-14,17H2,1-5H3
InChIKeyQZABACPPNUNNEF-UHFFFAOYSA-N
MW459.03 g/mol
LogP6.28
Rot. Bonds6

About tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate (PubChem CID 59683614) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
PubChem CID59683614
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Nametert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(Cl)cc2)cc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H35ClN2O3/c1-26(2,3)32-25(30)29(4)23-13-11-22(12-14-23)28-17-20-16-19(8-15-24(20)31-5)18-6-9-21(27)10-7-18/h6-10,15-16,22-23,28H,11-14,17H2,1-5H3
InChIKeyQZABACPPNUNNEF-UHFFFAOYSA-N
XLogP6.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295
tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate
CID 59683602
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69165744
[4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69166181
tert-butyl N-[4-[(5-chlorofuran-2-yl)methylamino]cyclohexyl]-N-methylcarbamate
CID 107255728
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683564
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 91275274
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683478
[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid
CID 69189143
CID 87727672
CID 87727672
tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
CID 59683462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate (CID 59683614) is tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccc(Cl)cc2)cc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate?
The InChIKey is QZABACPPNUNNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-26(2,3)32-25(30)29(4)23-13-11-22(12-14-23)28-17-20-16-19(8-15-24(20)31-5)18-6-9-21(27)10-7-18/h6-10,15-16,22-23,28H,11-14,17H2,1-5H3.
What are the key properties of tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate has a molecular weight of 459.03 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).