1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea

C18H27N3O2 — CID 96517982

IUPAC1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)NC[C@@H]2CCC[C@@H]2O)ccc1N1CCCC1
InChIInChI=1S/C18H27N3O2/c1-13-11-15(7-8-16(13)21-9-2-3-10-21)20-18(23)19-12-14-5-4-6-17(14)22/h7-8,11,14,17,22H,2-6,9-10,12H2,1H3,(H2,19,20,23)/t14-,17-/m0/s1
InChIKeyZWZDDZQELDEXEF-YOEHRIQHSA-N
MW317.43 g/mol
LogP2.88
Rot. Bonds4

About 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea

1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea (PubChem CID 96517982) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
PubChem CID96517982
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)NC[C@@H]2CCC[C@@H]2O)ccc1N1CCCC1
InChIInChI=1S/C18H27N3O2/c1-13-11-15(7-8-16(13)21-9-2-3-10-21)20-18(23)19-12-14-5-4-6-17(14)22/h7-8,11,14,17,22H,2-6,9-10,12H2,1H3,(H2,19,20,23)/t14-,17-/m0/s1
InChIKeyZWZDDZQELDEXEF-YOEHRIQHSA-N
XLogP2.88
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-(3-methylphenyl)urea
CID 95634979
1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
CID 95595268
1-(3,5-dichlorophenyl)-3-[(2-hydroxycyclopentyl)methyl]urea
CID 103709987
(2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 40792929
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea
CID 95635571
1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-[1-(2-methoxyethyl)indol-5-yl]urea
CID 96518060
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
1-[4-(difluoromethoxy)phenyl]-3-[(2-hydroxycyclopentyl)methyl]urea
CID 71992836
1-[(2-hydroxycyclopentyl)methyl]-3-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]urea
CID 71992244
N'-(3,4-difluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]oxamide
CID 111490961
2-(2,6-dichlorophenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 55451728

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea (CID 96517982) is 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea is Cc1cc(NC(=O)NC[C@@H]2CCC[C@@H]2O)ccc1N1CCCC1.
What is the InChIKey of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is ZWZDDZQELDEXEF-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13-11-15(7-8-16(13)21-9-2-3-10-21)20-18(23)19-12-14-5-4-6-17(14)22/h7-8,11,14,17,22H,2-6,9-10,12H2,1H3,(H2,19,20,23)/t14-,17-/m0/s1.
What are the key properties of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea?
1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 317.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 96517982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).