3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea

C16H24N4O2 — CID 119411270

IUPAC3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C16H24N4O2/c1-19(11-13-5-3-2-4-6-13)16(22)18-9-7-15(21)20-10-8-14(17)12-20/h2-6,14H,7-12,17H2,1H3,(H,18,22)/t14-/m1/s1
InChIKeyXSYYPGCLWKTIAA-CQSZACIVSA-N
MW304.39 g/mol
LogP0.78
Rot. Bonds5

About 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea

3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea (PubChem CID 119411270) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea.

Molecular Properties

Compound Name3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
PubChem CID119411270
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C16H24N4O2/c1-19(11-13-5-3-2-4-6-13)16(22)18-9-7-15(21)20-10-8-14(17)12-20/h2-6,14H,7-12,17H2,1H3,(H,18,22)/t14-/m1/s1
InChIKeyXSYYPGCLWKTIAA-CQSZACIVSA-N
XLogP0.78
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
CID 56515328
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118385
1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea
CID 56540351
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113705
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257410
N-(1-benzoylpiperidin-4-yl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 56581428
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-benzyl-N-methylpiperidine-1-carboxamide;hydrochloride
CID 119413514
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea
CID 56505477

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea?
The IUPAC name of 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea (CID 119411270) is 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea.
What is the SMILES notation for 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea?
The canonical SMILES for 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea is CN(Cc1ccccc1)C(=O)NCCC(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea?
The InChIKey is XSYYPGCLWKTIAA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-19(11-13-5-3-2-4-6-13)16(22)18-9-7-15(21)20-10-8-14(17)12-20/h2-6,14H,7-12,17H2,1H3,(H,18,22)/t14-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea?
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea has a molecular weight of 304.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea is sourced from PubChem (CID 119411270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).