3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid

C27H32ClN3O2 — CID 146310630

IUPAC3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(Nc2ccc(Cl)cc2)cc(N(Cc2ccccc2)CC(C)C)n1
InChIInChI=1S/C27H32ClN3O2/c1-4-21(14-27(32)33)25-15-24(29-23-12-10-22(28)11-13-23)16-26(30-25)31(17-19(2)3)18-20-8-6-5-7-9-20/h5-13,15-16,19,21H,4,14,17-18H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyLRZJEYVLJHGYSL-UHFFFAOYSA-N
MW466.03 g/mol
LogP7.11
Rot. Bonds11

About 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid

3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid (PubChem CID 146310630) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid.

Molecular Properties

Compound Name3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid
PubChem CID146310630
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(Nc2ccc(Cl)cc2)cc(N(Cc2ccccc2)CC(C)C)n1
InChIInChI=1S/C27H32ClN3O2/c1-4-21(14-27(32)33)25-15-24(29-23-12-10-22(28)11-13-23)16-26(30-25)31(17-19(2)3)18-20-8-6-5-7-9-20/h5-13,15-16,19,21H,4,14,17-18H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyLRZJEYVLJHGYSL-UHFFFAOYSA-N
XLogP7.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid
CID 162468399
1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 162468387
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid
CID 163779027
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
CID 10761896
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide
CID 162468411
2-[benzyl(ethyl)amino]-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109306739
(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
CID 11792903
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylphenyl)acetamide
CID 146310815
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
2-[benzyl(ethyl)amino]-N-(4-chlorophenyl)pyridine-4-carboxamide
CID 109171588
1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162468420

Frequently Asked Questions

What is the IUPAC name of 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid?
The IUPAC name of 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid (CID 146310630) is 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid.
What is the SMILES notation for 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid?
The canonical SMILES for 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid is CCC(CC(=O)O)c1cc(Nc2ccc(Cl)cc2)cc(N(Cc2ccccc2)CC(C)C)n1.
What is the InChIKey of 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid?
The InChIKey is LRZJEYVLJHGYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-4-21(14-27(32)33)25-15-24(29-23-12-10-22(28)11-13-23)16-26(30-25)31(17-19(2)3)18-20-8-6-5-7-9-20/h5-13,15-16,19,21H,4,14,17-18H2,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid?
3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid has a molecular weight of 466.03 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid is sourced from PubChem (CID 146310630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).