3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid

C28H40N2O2 — CID 122586676

IUPAC3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(NC(C(C)C)C2CCCCC2)c(Nc2ccc(C)cc2)c1
InChIInChI=1S/C28H40N2O2/c1-5-21(18-27(31)32)23-13-16-25(26(17-23)29-24-14-11-20(4)12-15-24)30-28(19(2)3)22-9-7-6-8-10-22/h11-17,19,21-22,28-30H,5-10,18H2,1-4H3,(H,31,32)
InChIKeyRVLHHWGORLKEBG-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.72
Rot. Bonds10

About 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid

3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid (PubChem CID 122586676) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
PubChem CID122586676
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(NC(C(C)C)C2CCCCC2)c(Nc2ccc(C)cc2)c1
InChIInChI=1S/C28H40N2O2/c1-5-21(18-27(31)32)23-13-16-25(26(17-23)29-24-14-11-20(4)12-15-24)30-28(19(2)3)22-9-7-6-8-10-22/h11-17,19,21-22,28-30H,5-10,18H2,1-4H3,(H,31,32)
InChIKeyRVLHHWGORLKEBG-UHFFFAOYSA-N
XLogP7.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid with MolForge

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Related Compounds

3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
CID 130297688
3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
CID 130297697
3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122587097
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
CID 146423335
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid
CID 122588088
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid
CID 146423480
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid?
The IUPAC name of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid (CID 122586676) is 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(NC(C(C)C)C2CCCCC2)c(Nc2ccc(C)cc2)c1.
What is the InChIKey of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid?
The InChIKey is RVLHHWGORLKEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-5-21(18-27(31)32)23-13-16-25(26(17-23)29-24-14-11-20(4)12-15-24)30-28(19(2)3)22-9-7-6-8-10-22/h11-17,19,21-22,28-30H,5-10,18H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid?
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid has a molecular weight of 436.64 g/mol, XLogP of 7.72, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid is sourced from PubChem (CID 122586676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).