1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea

C17H21ClN4O2 — CID 94179490

IUPAC1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
SMILESCN(C)c1cc(CNC(=O)NC[C@@H](O)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C17H21ClN4O2/c1-22(2)16-9-12(7-8-19-16)10-20-17(24)21-11-15(23)13-3-5-14(18)6-4-13/h3-9,15,23H,10-11H2,1-2H3,(H2,20,21,24)/t15-/m1/s1
InChIKeyHHBMSNYPSDSQID-OAHLLOKOSA-N
MW348.83 g/mol
LogP2.33
Rot. Bonds6

About 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea

1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea (PubChem CID 94179490) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
PubChem CID94179490
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
SMILESCN(C)c1cc(CNC(=O)NC[C@@H](O)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C17H21ClN4O2/c1-22(2)16-9-12(7-8-19-16)10-20-17(24)21-11-15(23)13-3-5-14(18)6-4-13/h3-9,15,23H,10-11H2,1-2H3,(H2,20,21,24)/t15-/m1/s1
InChIKeyHHBMSNYPSDSQID-OAHLLOKOSA-N
XLogP2.33
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(6-chloro-3-pyridinyl)methyl]urea
CID 110900450
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110903365
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426710
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 110888066
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 94029328
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 51082981
1-(4-chlorophenyl)-3-[[2-(diethylamino)-4-pyridinyl]methyl]urea
CID 50830215
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 75379962
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94149449
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(diethylamino)propyl]urea
CID 110893643
1-[(4-chlorophenyl)methyl]-3-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]urea
CID 95986798

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea (CID 94179490) is 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea is CN(C)c1cc(CNC(=O)NC[C@@H](O)c2ccc(Cl)cc2)ccn1.
What is the InChIKey of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The InChIKey is HHBMSNYPSDSQID-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-22(2)16-9-12(7-8-19-16)10-20-17(24)21-11-15(23)13-3-5-14(18)6-4-13/h3-9,15,23H,10-11H2,1-2H3,(H2,20,21,24)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea has a molecular weight of 348.83 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 94179490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).