N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide

C22H29ClN4O2 — CID 165405317

IUPACN-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide
SMILESCc1ncc(C(CC(=O)NC[C@H](Cc2ccc(O)c(Cl)c2)N(C)C)C2CC2)cn1
InChIInChI=1S/C22H29ClN4O2/c1-14-24-11-17(12-25-14)19(16-5-6-16)10-22(29)26-13-18(27(2)3)8-15-4-7-21(28)20(23)9-15/h4,7,9,11-12,16,18-19,28H,5-6,8,10,13H2,1-3H3,(H,26,29)/t18-,19?/m0/s1
InChIKeyDJMQPHQATZCADJ-OYKVQYDMSA-N
MW416.95 g/mol
LogP3.32
Rot. Bonds9

About N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide

N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide (PubChem CID 165405317) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide
PubChem CID165405317
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC NameN-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide
SMILESCc1ncc(C(CC(=O)NC[C@H](Cc2ccc(O)c(Cl)c2)N(C)C)C2CC2)cn1
InChIInChI=1S/C22H29ClN4O2/c1-14-24-11-17(12-25-14)19(16-5-6-16)10-22(29)26-13-18(27(2)3)8-15-4-7-21(28)20(23)9-15/h4,7,9,11-12,16,18-19,28H,5-6,8,10,13H2,1-3H3,(H,26,29)/t18-,19?/m0/s1
InChIKeyDJMQPHQATZCADJ-OYKVQYDMSA-N
XLogP3.32
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide (CID 165405317) is N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide is Cc1ncc(C(CC(=O)NC[C@H](Cc2ccc(O)c(Cl)c2)N(C)C)C2CC2)cn1.
What is the InChIKey of N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide?
The InChIKey is DJMQPHQATZCADJ-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-14-24-11-17(12-25-14)19(16-5-6-16)10-22(29)26-13-18(27(2)3)8-15-4-7-21(28)20(23)9-15/h4,7,9,11-12,16,18-19,28H,5-6,8,10,13H2,1-3H3,(H,26,29)/t18-,19?/m0/s1.
What are the key properties of N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide?
N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide has a molecular weight of 416.95 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 165405317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).