[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid

C25H33N3O4 — CID 69189143

IUPAC[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid
SMILESCOc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1CNC1CCC(CNC(=O)O)CC1
InChIInChI=1S/C25H33N3O4/c1-28(2)24(29)19-8-6-18(7-9-19)20-10-13-23(32-3)21(14-20)16-26-22-11-4-17(5-12-22)15-27-25(30)31/h6-10,13-14,17,22,26-27H,4-5,11-12,15-16H2,1-3H3,(H,30,31)
InChIKeyYBHJZRXHDBKNCK-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.98
Rot. Bonds8

About [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid

[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid (PubChem CID 69189143) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid
PubChem CID69189143
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid
SMILESCOc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1CNC1CCC(CNC(=O)O)CC1
InChIInChI=1S/C25H33N3O4/c1-28(2)24(29)19-8-6-18(7-9-19)20-10-13-23(32-3)21(14-20)16-26-22-11-4-17(5-12-22)15-27-25(30)31/h6-10,13-14,17,22,26-27H,4-5,11-12,15-16H2,1-3H3,(H,30,31)
InChIKeyYBHJZRXHDBKNCK-UHFFFAOYSA-N
XLogP3.98
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid with MolForge

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Related Compounds

N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
CID 87719605
[4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69166181
[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69165744
1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride
CID 69166885
tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
CID 59683614
[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]methanol;hydrochloride
CID 69166582
4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine
CID 69166234
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
3-[[2-(cyclopropylmethylamino)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide;hydrochloride
CID 119741837
4-[(2-methoxy-5-methylphenyl)methylamino]cyclohexan-1-ol
CID 43406651

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid (CID 69189143) is [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid is COc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1CNC1CCC(CNC(=O)O)CC1.
What is the InChIKey of [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid?
The InChIKey is YBHJZRXHDBKNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-28(2)24(29)19-8-6-18(7-9-19)20-10-13-23(32-3)21(14-20)16-26-22-11-4-17(5-12-22)15-27-25(30)31/h6-10,13-14,17,22,26-27H,4-5,11-12,15-16H2,1-3H3,(H,30,31).
What are the key properties of [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid?
[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid has a molecular weight of 439.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 69189143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).