2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid

C21H25N3O3 — CID 151614992

IUPAC2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-c2cccc(N(C)C(=O)NCCCCC)n2)cc1
InChIInChI=1S/C21H25N3O3/c1-4-5-6-14-22-21(27)24(3)19-9-7-8-18(23-19)17-12-10-16(11-13-17)15(2)20(25)26/h7-13H,2,4-6,14H2,1,3H3,(H,22,27)(H,25,26)
InChIKeyQNHNKPZITPLMLE-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.18
Rot. Bonds8

About 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid

2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 151614992) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID151614992
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-c2cccc(N(C)C(=O)NCCCCC)n2)cc1
InChIInChI=1S/C21H25N3O3/c1-4-5-6-14-22-21(27)24(3)19-9-7-8-18(23-19)17-12-10-16(11-13-17)15(2)20(25)26/h7-13H,2,4-6,14H2,1,3H3,(H,22,27)(H,25,26)
InChIKeyQNHNKPZITPLMLE-UHFFFAOYSA-N
XLogP4.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 123507015
2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 77188279
(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 67148293
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449
N-[6-[6-[benzoyl(methyl)amino]-2-pyridinyl]-2-pyridinyl]-N-methylbenzamide
CID 101359093
[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid
CID 11558369
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
3-butyl-1-(2-hydroxyphenyl)-1-methylurea
CID 14025265
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109
1-methyl-3-propyl-1-pyridin-2-ylurea
CID 116653987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid (CID 151614992) is 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(-c2cccc(N(C)C(=O)NCCCCC)n2)cc1.
What is the InChIKey of 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is QNHNKPZITPLMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-4-5-6-14-22-21(27)24(3)19-9-7-8-18(23-19)17-12-10-16(11-13-17)15(2)20(25)26/h7-13H,2,4-6,14H2,1,3H3,(H,22,27)(H,25,26).
What are the key properties of 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid?
2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 151614992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).