1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea

C19H25N3O2 — CID 124731247

IUPAC1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@H](NC(=O)NC[C@@H](O)c1cc(C)cc(C)c1)c1ccncc1
InChIInChI=1S/C19H25N3O2/c1-4-17(15-5-7-20-8-6-15)22-19(24)21-12-18(23)16-10-13(2)9-14(3)11-16/h5-11,17-18,23H,4,12H2,1-3H3,(H2,21,22,24)/t17-,18+/m0/s1
InChIKeyISHIYDRFJVCSNJ-ZWKOTPCHSA-N
MW327.43 g/mol
LogP3.18
Rot. Bonds6

About 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea

1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea (PubChem CID 124731247) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
PubChem CID124731247
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@H](NC(=O)NC[C@@H](O)c1cc(C)cc(C)c1)c1ccncc1
InChIInChI=1S/C19H25N3O2/c1-4-17(15-5-7-20-8-6-15)22-19(24)21-12-18(23)16-10-13(2)9-14(3)11-16/h5-11,17-18,23H,4,12H2,1-3H3,(H2,21,22,24)/t17-,18+/m0/s1
InChIKeyISHIYDRFJVCSNJ-ZWKOTPCHSA-N
XLogP3.18
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxy-3-phenylpropyl)-3-(1-pyridin-4-ylpropyl)urea
CID 111506991
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-2-methoxy-1-(5-methylfuran-2-yl)ethyl]urea
CID 124844778
1-[(1,5-dimethylbenzimidazol-2-yl)methyl]-3-(1-pyridin-4-ylpropyl)urea
CID 119052040
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 96518675
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(2-pyrazol-1-ylethyl)urea
CID 124855579
N-ethyl-3-methyl-4-(1-pyridin-4-ylpropylcarbamoylamino)benzamide
CID 71870372
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 124855445
1-[3-(difluoromethyl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 97318670
1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441038
3,5-dimethyl-N-[(1R)-1-pyridin-4-ylpropyl]-1-benzofuran-2-carboxamide
CID 42522128
1-[(6-methoxy-3-pyridinyl)methyl]-3-(1-pyridin-4-ylpropyl)urea
CID 71990716
2-methyl-N-(1-pyridin-4-ylpropyl)benzamide
CID 122142222

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The IUPAC name of 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea (CID 124731247) is 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea.
What is the SMILES notation for 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The canonical SMILES for 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea is CC[C@H](NC(=O)NC[C@@H](O)c1cc(C)cc(C)c1)c1ccncc1.
What is the InChIKey of 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The InChIKey is ISHIYDRFJVCSNJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-4-17(15-5-7-20-8-6-15)22-19(24)21-12-18(23)16-10-13(2)9-14(3)11-16/h5-11,17-18,23H,4,12H2,1-3H3,(H2,21,22,24)/t17-,18+/m0/s1.
What are the key properties of 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea has a molecular weight of 327.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea is sourced from PubChem (CID 124731247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).