1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

C27H38N4O3 — CID 24658456

IUPAC1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1cccc(C(CNC(=O)NCC(c2cccc(OC)c2)N2CCCC2)N2CCCC2)c1
InChIInChI=1S/C27H38N4O3/c1-33-23-11-7-9-21(17-23)25(30-13-3-4-14-30)19-28-27(32)29-20-26(31-15-5-6-16-31)22-10-8-12-24(18-22)34-2/h7-12,17-18,25-26H,3-6,13-16,19-20H2,1-2H3,(H2,28,29,32)
InChIKeySNGSIJHWRULNGX-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.98
Rot. Bonds10

About 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 24658456) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID24658456
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1cccc(C(CNC(=O)NCC(c2cccc(OC)c2)N2CCCC2)N2CCCC2)c1
InChIInChI=1S/C27H38N4O3/c1-33-23-11-7-9-21(17-23)25(30-13-3-4-14-30)19-28-27(32)29-20-26(31-15-5-6-16-31)22-10-8-12-24(18-22)34-2/h7-12,17-18,25-26H,3-6,13-16,19-20H2,1-2H3,(H2,28,29,32)
InChIKeySNGSIJHWRULNGX-UHFFFAOYSA-N
XLogP3.98
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
2-(2,5-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 78822011
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 112803472
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(4-sulfamoylphenyl)urea
CID 24650615
(2S)-2-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
CID 119832228
2-(2-methoxyethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119832222
3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride
CID 119952738
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dimethylbenzamide
CID 43007764
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (CID 24658456) is 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is COc1cccc(C(CNC(=O)NCC(c2cccc(OC)c2)N2CCCC2)N2CCCC2)c1.
What is the InChIKey of 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is SNGSIJHWRULNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-33-23-11-7-9-21(17-23)25(30-13-3-4-14-30)19-28-27(32)29-20-26(31-15-5-6-16-31)22-10-8-12-24(18-22)34-2/h7-12,17-18,25-26H,3-6,13-16,19-20H2,1-2H3,(H2,28,29,32).
What are the key properties of 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 466.63 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 24658456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).