1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea

C21H33N3O2 — CID 126454384

IUPAC1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea
SMILESO=C(NC[C@H](O)Cc1ccccc1)NC1(CN2CCCC2)CCCCC1
InChIInChI=1S/C21H33N3O2/c25-19(15-18-9-3-1-4-10-18)16-22-20(26)23-21(11-5-2-6-12-21)17-24-13-7-8-14-24/h1,3-4,9-10,19,25H,2,5-8,11-17H2,(H2,22,23,26)/t19-/m1/s1
InChIKeyQLFGEKJADHDINH-LJQANCHMSA-N
MW359.51 g/mol
LogP2.69
Rot. Bonds7

About 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea

1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea (PubChem CID 126454384) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea
PubChem CID126454384
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea
SMILESO=C(NC[C@H](O)Cc1ccccc1)NC1(CN2CCCC2)CCCCC1
InChIInChI=1S/C21H33N3O2/c25-19(15-18-9-3-1-4-10-18)16-22-20(26)23-21(11-5-2-6-12-21)17-24-13-7-8-14-24/h1,3-4,9-10,19,25H,2,5-8,11-17H2,(H2,22,23,26)/t19-/m1/s1
InChIKeyQLFGEKJADHDINH-LJQANCHMSA-N
XLogP2.69
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 110937101
N-[(2S)-2-hydroxy-3-phenylpropyl]-2-(1-morpholin-4-ylcyclopentyl)acetamide
CID 97081899
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 97226935
1-(2-ethylbutyl)-3-(2-hydroxy-3-phenylpropyl)urea
CID 111102261
N-[(2S)-2-hydroxy-3-phenylpropyl]acetamide
CID 95367778
4-[[(2R)-2-hydroxy-3-phenylpropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023942
1-(2-hydroxy-3-phenylpropyl)-3-phenylmethoxyurea
CID 110937017
1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 111969612
1-benzyl-3-(3-phenyl-2-pyrrolidin-1-ylpropyl)urea
CID 110403915
N-(2-hydroxy-3-phenylpropyl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 111102602
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 56826094
4-[(2-hydroxy-3-phenylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673460

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea?
The IUPAC name of 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea (CID 126454384) is 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea is O=C(NC[C@H](O)Cc1ccccc1)NC1(CN2CCCC2)CCCCC1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea?
The InChIKey is QLFGEKJADHDINH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H33N3O2/c25-19(15-18-9-3-1-4-10-18)16-22-20(26)23-21(11-5-2-6-12-21)17-24-13-7-8-14-24/h1,3-4,9-10,19,25H,2,5-8,11-17H2,(H2,22,23,26)/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea?
1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea has a molecular weight of 359.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-phenylpropyl]-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea is sourced from PubChem (CID 126454384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).