1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea

C17H27N3O2 — CID 99846624

IUPAC1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea
SMILESCC[C@@H](COC)NC(=O)Nc1ccc(N2CC[C@@H](C)C2)cc1
InChIInChI=1S/C17H27N3O2/c1-4-14(12-22-3)18-17(21)19-15-5-7-16(8-6-15)20-10-9-13(2)11-20/h5-8,13-14H,4,9-12H2,1-3H3,(H2,18,19,21)/t13-,14+/m1/s1
InChIKeyZHNBWYKJKFFDRY-KGLIPLIRSA-N
MW305.42 g/mol
LogP3.08
Rot. Bonds6

About 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea

1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea (PubChem CID 99846624) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea
PubChem CID99846624
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea
SMILESCC[C@@H](COC)NC(=O)Nc1ccc(N2CC[C@@H](C)C2)cc1
InChIInChI=1S/C17H27N3O2/c1-4-14(12-22-3)18-17(21)19-15-5-7-16(8-6-15)20-10-9-13(2)11-20/h5-8,13-14H,4,9-12H2,1-3H3,(H2,18,19,21)/t13-,14+/m1/s1
InChIKeyZHNBWYKJKFFDRY-KGLIPLIRSA-N
XLogP3.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-N'-(2-methoxyethyl)urea
CID 2207559
N-(4-anilinophenyl)-4-morpholinecarboxamide
CID 752006
2-(1,1,4-Trimethyl-pent-3-enyl)-oxazolidine-3-carboxylic acid phenylamide
CID 649615
N-[4-(dimethylamino)phenyl]morpholine-4-carboxamide
CID 669699
N-cyclohexyl-N'-[4-(4-morpholinyl)phenyl]urea
CID 800971
N-{4-[acetyl(methyl)amino]phenyl}morpholine-4-carboxamide
CID 670761
3-Phenyl-4-hydroxy-2-imidazolidone
CID 13109373
Urea, N,N''-1,4-phenylenebis[N',N'-diethyl-
CID 117003
Methyl 3-methyl-2-(3-phenylureido)butanoate
CID 2787250
1-(2-Methoxyethyl)-3-phenylurea
CID 3262622
N-phenyl-N'-(tetrahydro-2-furanylmethyl)urea
CID 3138274
N-(3-Fluorophenyl)-N-methyl-N-[(tetrahydro-3-furanyl)methyl]-urea
CID 110875841

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea (CID 99846624) is 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea is CC[C@@H](COC)NC(=O)Nc1ccc(N2CC[C@@H](C)C2)cc1.
What is the InChIKey of 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea?
The InChIKey is ZHNBWYKJKFFDRY-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-14(12-22-3)18-17(21)19-15-5-7-16(8-6-15)20-10-9-13(2)11-20/h5-8,13-14H,4,9-12H2,1-3H3,(H2,18,19,21)/t13-,14+/m1/s1.
What are the key properties of 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea?
1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea has a molecular weight of 305.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 99846624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).