1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea

C23H31ClN4O2 — CID 166220159

IUPAC1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
SMILESCN(C)C(CNC(=O)NCC1(O)CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN4O2/c1-27(2)21(19-8-10-20(24)11-9-19)14-25-22(29)26-16-23(30)12-13-28(17-23)15-18-6-4-3-5-7-18/h3-11,21,30H,12-17H2,1-2H3,(H2,25,26,29)
InChIKeyDCHIURZOAWBOFW-UHFFFAOYSA-N
MW430.98 g/mol
LogP2.88
Rot. Bonds8

About 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea

1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea (PubChem CID 166220159) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
PubChem CID166220159
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
SMILESCN(C)C(CNC(=O)NCC1(O)CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN4O2/c1-27(2)21(19-8-10-20(24)11-9-19)14-25-22(29)26-16-23(30)12-13-28(17-23)15-18-6-4-3-5-7-18/h3-11,21,30H,12-17H2,1-2H3,(H2,25,26,29)
InChIKeyDCHIURZOAWBOFW-UHFFFAOYSA-N
XLogP2.88
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea (CID 166220159) is 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea is CN(C)C(CNC(=O)NCC1(O)CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea?
The InChIKey is DCHIURZOAWBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-27(2)21(19-8-10-20(24)11-9-19)14-25-22(29)26-16-23(30)12-13-28(17-23)15-18-6-4-3-5-7-18/h3-11,21,30H,12-17H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea?
1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea has a molecular weight of 430.98 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 166220159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).