1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea

C17H26ClN3O2 — CID 95763323

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCC[C@@H]1CO)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O2/c18-15-7-5-14(6-8-15)12-20-17(23)19-9-1-2-10-21-11-3-4-16(21)13-22/h5-8,16,22H,1-4,9-13H2,(H2,19,20,23)/t16-/m1/s1
InChIKeyUHTYMKLGEMVCCD-MRXNPFEDSA-N
MW339.87 g/mol
LogP2.38
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea (PubChem CID 95763323) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
PubChem CID95763323
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCC[C@@H]1CO)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O2/c18-15-7-5-14(6-8-15)12-20-17(23)19-9-1-2-10-21-11-3-4-16(21)13-22/h5-8,16,22H,1-4,9-13H2,(H2,19,20,23)/t16-/m1/s1
InChIKeyUHTYMKLGEMVCCD-MRXNPFEDSA-N
XLogP2.38
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea (CID 95763323) is 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea is O=C(NCCCCN1CCC[C@@H]1CO)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The InChIKey is UHTYMKLGEMVCCD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c18-15-7-5-14(6-8-15)12-20-17(23)19-9-1-2-10-21-11-3-4-16(21)13-22/h5-8,16,22H,1-4,9-13H2,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea has a molecular weight of 339.87 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea is sourced from PubChem (CID 95763323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).