[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid

C26H35N3O4 — CID 69188984

IUPAC[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
SMILESCCOc1ccc(-c2ccc(N(C)C(C)=O)cc2)cc1CNC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C26H35N3O4/c1-5-33-25-15-8-20(19-6-11-23(12-7-19)28(3)18(2)30)16-21(25)17-27-22-9-13-24(14-10-22)29(4)26(31)32/h6-8,11-12,15-16,22,24,27H,5,9-10,13-14,17H2,1-4H3,(H,31,32)
InChIKeyAHYCORYUKYAEQU-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.75
Rot. Bonds8

About [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid

[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid (PubChem CID 69188984) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
PubChem CID69188984
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
SMILESCCOc1ccc(-c2ccc(N(C)C(C)=O)cc2)cc1CNC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C26H35N3O4/c1-5-33-25-15-8-20(19-6-11-23(12-7-19)28(3)18(2)30)16-21(25)17-27-22-9-13-24(14-10-22)29(4)26(31)32/h6-8,11-12,15-16,22,24,27H,5,9-10,13-14,17H2,1-4H3,(H,31,32)
InChIKeyAHYCORYUKYAEQU-UHFFFAOYSA-N
XLogP4.75
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid with MolForge

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Related Compounds

[4-[[2-ethoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69164623
[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
4-N-[(2-ethoxy-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
CID 69165248
4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165488
4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165487
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166607
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165750
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165749
tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
CID 59683614
2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-N,N-dimethylacetamide
CID 107696376
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid (CID 69188984) is [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid is CCOc1ccc(-c2ccc(N(C)C(C)=O)cc2)cc1CNC1CCC(N(C)C(=O)O)CC1.
What is the InChIKey of [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The InChIKey is AHYCORYUKYAEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-5-33-25-15-8-20(19-6-11-23(12-7-19)28(3)18(2)30)16-21(25)17-27-22-9-13-24(14-10-22)29(4)26(31)32/h6-8,11-12,15-16,22,24,27H,5,9-10,13-14,17H2,1-4H3,(H,31,32).
What are the key properties of [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid?
[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid has a molecular weight of 453.58 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 69188984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).