1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea

C21H25N3O3 — CID 110354126

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C21H25N3O3/c25-21(22-13-16-6-2-1-3-7-16)23-14-18(24-10-4-5-11-24)17-8-9-19-20(12-17)27-15-26-19/h1-3,6-9,12,18H,4-5,10-11,13-15H2,(H2,22,23,25)
InChIKeyNPVMSZUBUAUJBK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea

1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea (PubChem CID 110354126) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
PubChem CID110354126
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C21H25N3O3/c25-21(22-13-16-6-2-1-3-7-16)23-14-18(24-10-4-5-11-24)17-8-9-19-20(12-17)27-15-26-19/h1-3,6-9,12,18H,4-5,10-11,13-15H2,(H2,22,23,25)
InChIKeyNPVMSZUBUAUJBK-UHFFFAOYSA-N
XLogP3.05
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 42457175
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide
CID 110427617
(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide
CID 110306584
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 52985969
1-[(4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 46555638
1-[[3-(dimethylamino)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 60607590
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]pentanamide
CID 110287494
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-benzyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
CID 24664373
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574675
1-benzyl-3-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 110353410
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-(3-phenylpropyl)oxamide
CID 27558089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea (CID 110354126) is 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea is O=C(NCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea?
The InChIKey is NPVMSZUBUAUJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(22-13-16-6-2-1-3-7-16)23-14-18(24-10-4-5-11-24)17-8-9-19-20(12-17)27-15-26-19/h1-3,6-9,12,18H,4-5,10-11,13-15H2,(H2,22,23,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea?
1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea has a molecular weight of 367.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea is sourced from PubChem (CID 110354126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).