1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea

C20H32N4O2 — CID 95782466

IUPAC1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCCN(CC)[C@@H]1CCN(C(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)C1
InChIInChI=1S/C20H32N4O2/c1-5-23(6-2)17-12-13-24(14-17)19(25)18(15(3)4)22-20(26)21-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H2,21,22,26)/t17-,18+/m1/s1
InChIKeyVUWJONOPXJYHQF-MSOLQXFVSA-N
MW360.50 g/mol
LogP2.78
Rot. Bonds7

About 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea

1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea (PubChem CID 95782466) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
PubChem CID95782466
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCCN(CC)[C@@H]1CCN(C(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)C1
InChIInChI=1S/C20H32N4O2/c1-5-23(6-2)17-12-13-24(14-17)19(25)18(15(3)4)22-20(26)21-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H2,21,22,26)/t17-,18+/m1/s1
InChIKeyVUWJONOPXJYHQF-MSOLQXFVSA-N
XLogP2.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95782465
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 98613367
3-(diethylamino)-N-phenylazetidine-1-carboxamide
CID 23140628
(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63167021
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 119411142
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
1-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea
CID 119544633
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
N-(4-chlorophenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
CID 110446851

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea (CID 95782466) is 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea is CCN(CC)[C@@H]1CCN(C(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)C1.
What is the InChIKey of 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The InChIKey is VUWJONOPXJYHQF-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-5-23(6-2)17-12-13-24(14-17)19(25)18(15(3)4)22-20(26)21-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H2,21,22,26)/t17-,18+/m1/s1.
What are the key properties of 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea has a molecular weight of 360.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea is sourced from PubChem (CID 95782466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).