1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid

C30H40N2O7 — CID 170282044

IUPAC1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCOC(=O)NC1CCC(Nc2ccc(-c3cc(OC)c(C)c(OC)c3)c(COC3CCCC3)c2)(C(=O)O)CC1
InChIInChI=1S/C30H40N2O7/c1-19-26(36-2)16-20(17-27(19)37-3)25-10-9-23(15-21(25)18-39-24-7-5-6-8-24)32-30(28(33)34)13-11-22(12-14-30)31-29(35)38-4/h9-10,15-17,22,24,32H,5-8,11-14,18H2,1-4H3,(H,31,35)(H,33,34)
InChIKeyRKBSGQNFHMPNGB-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.67
Rot. Bonds10

About 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid

1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 170282044) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
PubChem CID170282044
Molecular FormulaC30H40N2O7
Molecular Weight540.66 g/mol
Exact Mass540.28
IUPAC Name1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCOC(=O)NC1CCC(Nc2ccc(-c3cc(OC)c(C)c(OC)c3)c(COC3CCCC3)c2)(C(=O)O)CC1
InChIInChI=1S/C30H40N2O7/c1-19-26(36-2)16-20(17-27(19)37-3)25-10-9-23(15-21(25)18-39-24-7-5-6-8-24)32-30(28(33)34)13-11-22(12-14-30)31-29(35)38-4/h9-10,15-17,22,24,32H,5-8,11-14,18H2,1-4H3,(H,31,35)(H,33,34)
InChIKeyRKBSGQNFHMPNGB-UHFFFAOYSA-N
XLogP5.67
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 170282402
4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280569
2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 176716556
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280512
4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170282645
1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid
CID 169291995
2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716567
4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280517
2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716636
1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 170280480
trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid
CID 170283225

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid (CID 170282044) is 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid is COC(=O)NC1CCC(Nc2ccc(-c3cc(OC)c(C)c(OC)c3)c(COC3CCCC3)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is RKBSGQNFHMPNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O7/c1-19-26(36-2)16-20(17-27(19)37-3)25-10-9-23(15-21(25)18-39-24-7-5-6-8-24)32-30(28(33)34)13-11-22(12-14-30)31-29(35)38-4/h9-10,15-17,22,24,32H,5-8,11-14,18H2,1-4H3,(H,31,35)(H,33,34).
What are the key properties of 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid?
1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170282044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).