3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea

C17H27N3O — CID 107654375

IUPAC3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea
SMILESCC(C)CN(CC1CCCN1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H27N3O/c1-14(2)12-20(13-16-9-6-10-18-16)17(21)19-11-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13H2,1-2H3,(H,19,21)
InChIKeyDKRKSTHMKZLQKH-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.61
Rot. Bonds6

About 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea

3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea (PubChem CID 107654375) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea
PubChem CID107654375
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea
SMILESCC(C)CN(CC1CCCN1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H27N3O/c1-14(2)12-20(13-16-9-6-10-18-16)17(21)19-11-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13H2,1-2H3,(H,19,21)
InChIKeyDKRKSTHMKZLQKH-UHFFFAOYSA-N
XLogP2.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611182
benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658752
benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800
N-benzyl-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106605191
3-benzyl-1-methyl-1-(2-piperidin-2-ylethyl)urea
CID 107653392
3,4-dimethyl-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611087
3-methyl-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)pyridine-2-carboxamide
CID 106611115
2,4-dimethyl-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611361
5-ethyl-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)thiophene-2-carboxamide
CID 106610975
N-(2-methylpropyl)-6-oxo-N-(pyrrolidin-2-ylmethyl)pyran-3-carboxamide
CID 106611351
benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 96555664
benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 66569368

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea?
The IUPAC name of 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea (CID 107654375) is 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea.
What is the SMILES notation for 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea?
The canonical SMILES for 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea is CC(C)CN(CC1CCCN1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea?
The InChIKey is DKRKSTHMKZLQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)12-20(13-16-9-6-10-18-16)17(21)19-11-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13H2,1-2H3,(H,19,21).
What are the key properties of 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea?
3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea has a molecular weight of 289.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea is sourced from PubChem (CID 107654375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).