1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea

C18H21N3O2 — CID 96526448

IUPAC1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)N(C[C@@H](O)c1ccccc1)C1CC1
InChIInChI=1S/C18H21N3O2/c22-17(15-4-2-1-3-5-15)13-21(16-6-7-16)18(23)20-12-14-8-10-19-11-9-14/h1-5,8-11,16-17,22H,6-7,12-13H2,(H,20,23)/t17-/m1/s1
InChIKeyKIGUZAYZJRYLLF-QGZVFWFLSA-N
MW311.38 g/mol
LogP2.49
Rot. Bonds6

About 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea

1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 96526448) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID96526448
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)N(C[C@@H](O)c1ccccc1)C1CC1
InChIInChI=1S/C18H21N3O2/c22-17(15-4-2-1-3-5-15)13-21(16-6-7-16)18(23)20-12-14-8-10-19-11-9-14/h1-5,8-11,16-17,22H,6-7,12-13H2,(H,20,23)/t17-/m1/s1
InChIKeyKIGUZAYZJRYLLF-QGZVFWFLSA-N
XLogP2.49
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea (CID 96526448) is 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)N(C[C@@H](O)c1ccccc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is KIGUZAYZJRYLLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17(15-4-2-1-3-5-15)13-21(16-6-7-16)18(23)20-12-14-8-10-19-11-9-14/h1-5,8-11,16-17,22H,6-7,12-13H2,(H,20,23)/t17-/m1/s1.
What are the key properties of 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea?
1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 311.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 96526448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).