1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea

C16H25N3O2 — CID 97016233

IUPAC1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
SMILESO=C(NCCCCN1CCC[C@H]1CO)Nc1ccccc1
InChIInChI=1S/C16H25N3O2/c20-13-15-9-6-12-19(15)11-5-4-10-17-16(21)18-14-7-2-1-3-8-14/h1-3,7-8,15,20H,4-6,9-13H2,(H2,17,18,21)/t15-/m0/s1
InChIKeyPZSINKKFWCSTQW-HNNXBMFYSA-N
MW291.39 g/mol
LogP2.05
Rot. Bonds7

About 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea

1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea (PubChem CID 97016233) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
PubChem CID97016233
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
SMILESO=C(NCCCCN1CCC[C@H]1CO)Nc1ccccc1
InChIInChI=1S/C16H25N3O2/c20-13-15-9-6-12-19(15)11-5-4-10-17-16(21)18-14-7-2-1-3-8-14/h1-3,7-8,15,20H,4-6,9-13H2,(H2,17,18,21)/t15-/m0/s1
InChIKeyPZSINKKFWCSTQW-HNNXBMFYSA-N
XLogP2.05
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
CID 95318276
3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 172863423
1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706023
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenylurea
CID 66260760
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-phenylethanesulfonamide
CID 141118156
3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 161390762
1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
CID 97455332
3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
CID 119123950
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea?
The IUPAC name of 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea (CID 97016233) is 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea is O=C(NCCCCN1CCC[C@H]1CO)Nc1ccccc1.
What is the InChIKey of 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea?
The InChIKey is PZSINKKFWCSTQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O2/c20-13-15-9-6-12-19(15)11-5-4-10-17-16(21)18-14-7-2-1-3-8-14/h1-3,7-8,15,20H,4-6,9-13H2,(H2,17,18,21)/t15-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea?
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea has a molecular weight of 291.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea is sourced from PubChem (CID 97016233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).