1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea

C25H48N4O3 — CID 143361317

IUPAC1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
SMILESCC1CCCN1C(=O)C(NC(=O)NC(CN1CCC(C)(C)CC1O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H48N4O3/c1-17-11-10-13-29(17)21(31)20(24(5,6)7)27-22(32)26-18(23(2,3)4)16-28-14-12-25(8,9)15-19(28)30/h17-20,30H,10-16H2,1-9H3,(H2,26,27,32)
InChIKeyMVBRREDBBKJJTH-UHFFFAOYSA-N
MW452.68 g/mol
LogP3.57
Rot. Bonds5

About 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea

1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea (PubChem CID 143361317) has the molecular formula C25H48N4O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
PubChem CID143361317
Molecular FormulaC25H48N4O3
Molecular Weight452.68 g/mol
Exact Mass452.37
IUPAC Name1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
SMILESCC1CCCN1C(=O)C(NC(=O)NC(CN1CCC(C)(C)CC1O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H48N4O3/c1-17-11-10-13-29(17)21(31)20(24(5,6)7)27-22(32)26-18(23(2,3)4)16-28-14-12-25(8,9)15-19(28)30/h17-20,30H,10-16H2,1-9H3,(H2,26,27,32)
InChIKeyMVBRREDBBKJJTH-UHFFFAOYSA-N
XLogP3.57
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea with MolForge

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Related Compounds

[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate
CID 143361507
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate
CID 143102317
2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea
CID 143101488
(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 143358044
7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
CID 166823528
(2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70320227
methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 170412054
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
CID 178018651
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 176699952
furan-2-ylmethyl 1-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
CID 143101772

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea (CID 143361317) is 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea is CC1CCCN1C(=O)C(NC(=O)NC(CN1CCC(C)(C)CC1O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?
The InChIKey is MVBRREDBBKJJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N4O3/c1-17-11-10-13-29(17)21(31)20(24(5,6)7)27-22(32)26-18(23(2,3)4)16-28-14-12-25(8,9)15-19(28)30/h17-20,30H,10-16H2,1-9H3,(H2,26,27,32).
What are the key properties of 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?
1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 452.68 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 143361317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).