3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid

C19H21Cl2N3O2 — CID 91582137

IUPAC3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESC[C@H](CN(C)Cc1ccc(Cl)cc1)Nc1ncc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C19H21Cl2N3O2/c1-13(11-24(2)12-14-3-6-16(20)7-4-14)23-19-17(21)9-15(10-22-19)5-8-18(25)26/h3-10,13H,11-12H2,1-2H3,(H,22,23)(H,25,26)/t13-/m1/s1
InChIKeyDJSUFUSCXHQNQM-CYBMUJFWSA-N
MW394.30 g/mol
LogP4.42
Rot. Bonds8

About 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid

3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 91582137) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID91582137
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESC[C@H](CN(C)Cc1ccc(Cl)cc1)Nc1ncc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C19H21Cl2N3O2/c1-13(11-24(2)12-14-3-6-16(20)7-4-14)23-19-17(21)9-15(10-22-19)5-8-18(25)26/h3-10,13H,11-12H2,1-2H3,(H,22,23)(H,25,26)/t13-/m1/s1
InChIKeyDJSUFUSCXHQNQM-CYBMUJFWSA-N
XLogP4.42
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]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

(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid
CID 59242484
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
2-[(4-chlorophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 78787978
(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
CID 68964760
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 91582137) is 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid is C[C@H](CN(C)Cc1ccc(Cl)cc1)Nc1ncc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is DJSUFUSCXHQNQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-13(11-24(2)12-14-3-6-16(20)7-4-14)23-19-17(21)9-15(10-22-19)5-8-18(25)26/h3-10,13H,11-12H2,1-2H3,(H,22,23)(H,25,26)/t13-/m1/s1.
What are the key properties of 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid?
3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 394.30 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 91582137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).