1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea

C17H21ClN4O — CID 95241239

IUPAC1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea
SMILESCN(C)[C@H](CNC(=O)Nc1cccnc1Cl)Cc1ccccc1
InChIInChI=1S/C17H21ClN4O/c1-22(2)14(11-13-7-4-3-5-8-13)12-20-17(23)21-15-9-6-10-19-16(15)18/h3-10,14H,11-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyVZCLOYJWQIBJCD-AWEZNQCLSA-N
MW332.84 g/mol
LogP3.03
Rot. Bonds6

About 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea

1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea (PubChem CID 95241239) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea
PubChem CID95241239
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea
SMILESCN(C)[C@H](CNC(=O)Nc1cccnc1Cl)Cc1ccccc1
InChIInChI=1S/C17H21ClN4O/c1-22(2)14(11-13-7-4-3-5-8-13)12-20-17(23)21-15-9-6-10-19-16(15)18/h3-10,14H,11-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyVZCLOYJWQIBJCD-AWEZNQCLSA-N
XLogP3.03
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea (CID 95241239) is 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea is CN(C)[C@H](CNC(=O)Nc1cccnc1Cl)Cc1ccccc1.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea?
The InChIKey is VZCLOYJWQIBJCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-22(2)14(11-13-7-4-3-5-8-13)12-20-17(23)21-15-9-6-10-19-16(15)18/h3-10,14H,11-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea?
1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea has a molecular weight of 332.84 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea is sourced from PubChem (CID 95241239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).