1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea

C19H29N3O2 — CID 97050637

IUPAC1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
SMILESC[C@H](NC(=O)NC1CCC(O)CC1)c1cccc(N2CCCC2)c1
InChIInChI=1S/C19H29N3O2/c1-14(20-19(24)21-16-7-9-18(23)10-8-16)15-5-4-6-17(13-15)22-11-2-3-12-22/h4-6,13-14,16,18,23H,2-3,7-12H2,1H3,(H2,20,21,24)/t14-,16?,18?/m0/s1
InChIKeyHUFKNXOZLZIATC-NXVRBGIVSA-N
MW331.46 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea

1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea (PubChem CID 97050637) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
PubChem CID97050637
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
SMILESC[C@H](NC(=O)NC1CCC(O)CC1)c1cccc(N2CCCC2)c1
InChIInChI=1S/C19H29N3O2/c1-14(20-19(24)21-16-7-9-18(23)10-8-16)15-5-4-6-17(13-15)22-11-2-3-12-22/h4-6,13-14,16,18,23H,2-3,7-12H2,1H3,(H2,20,21,24)/t14-,16?,18?/m0/s1
InChIKeyHUFKNXOZLZIATC-NXVRBGIVSA-N
XLogP2.95
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea
CID 100744989
1-[3-(azepan-1-yl)phenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533666
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 71856468
(4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 125141016
1-N-methyl-3-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 166234095
(2R)-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119900377
(1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 129378513
1-(4-hydroxycyclohexyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443366
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050725
1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050726
1-(1-propan-2-ylpyrazol-4-yl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 71856059

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea (CID 97050637) is 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea is C[C@H](NC(=O)NC1CCC(O)CC1)c1cccc(N2CCCC2)c1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea?
The InChIKey is HUFKNXOZLZIATC-NXVRBGIVSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14(20-19(24)21-16-7-9-18(23)10-8-16)15-5-4-6-17(13-15)22-11-2-3-12-22/h4-6,13-14,16,18,23H,2-3,7-12H2,1H3,(H2,20,21,24)/t14-,16?,18?/m0/s1.
What are the key properties of 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea?
1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea has a molecular weight of 331.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 97050637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).