1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea

C25H36N4O2 — CID 166205091

IUPAC1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C(CN(C)C)NC(=O)NC(C)C2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H36N4O2/c1-19(22-14-15-29(17-22)16-20-8-6-5-7-9-20)26-25(30)27-24(18-28(2)3)21-10-12-23(31-4)13-11-21/h5-13,19,22,24H,14-18H2,1-4H3,(H2,26,27,30)
InChIKeyMXORZUICMDFBIS-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.51
Rot. Bonds9

About 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea

1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea (PubChem CID 166205091) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea
PubChem CID166205091
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C(CN(C)C)NC(=O)NC(C)C2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H36N4O2/c1-19(22-14-15-29(17-22)16-20-8-6-5-7-9-20)26-25(30)27-24(18-28(2)3)21-10-12-23(31-4)13-11-21/h5-13,19,22,24H,14-18H2,1-4H3,(H2,26,27,30)
InChIKeyMXORZUICMDFBIS-UHFFFAOYSA-N
XLogP3.51
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea (CID 166205091) is 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea is COc1ccc(C(CN(C)C)NC(=O)NC(C)C2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea?
The InChIKey is MXORZUICMDFBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-19(22-14-15-29(17-22)16-20-8-6-5-7-9-20)26-25(30)27-24(18-28(2)3)21-10-12-23(31-4)13-11-21/h5-13,19,22,24H,14-18H2,1-4H3,(H2,26,27,30).
What are the key properties of 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea?
1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea has a molecular weight of 424.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 166205091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).