1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea

C18H28N4O2 — CID 156606497

IUPAC1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
SMILESCC(C)C1CN(C(=O)CCc2cccnc2)CC1NC(=O)N(C)C
InChIInChI=1S/C18H28N4O2/c1-13(2)15-11-22(12-16(15)20-18(24)21(3)4)17(23)8-7-14-6-5-9-19-10-14/h5-6,9-10,13,15-16H,7-8,11-12H2,1-4H3,(H,20,24)
InChIKeyHTYZFJFEQMVYEA-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.77
Rot. Bonds5

About 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea

1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea (PubChem CID 156606497) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
PubChem CID156606497
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
SMILESCC(C)C1CN(C(=O)CCc2cccnc2)CC1NC(=O)N(C)C
InChIInChI=1S/C18H28N4O2/c1-13(2)15-11-22(12-16(15)20-18(24)21(3)4)17(23)8-7-14-6-5-9-19-10-14/h5-6,9-10,13,15-16H,7-8,11-12H2,1-4H3,(H,20,24)
InChIKeyHTYZFJFEQMVYEA-UHFFFAOYSA-N
XLogP1.77
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[3-(2-methoxyphenyl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 156606821
1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea
CID 156606234
1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea
CID 156607108
N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70731741
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 72878418
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
N-[1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]acetamide
CID 75461375
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 81487520
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]urea
CID 72895371
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110108424
2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate
CID 162190949

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea (CID 156606497) is 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea is CC(C)C1CN(C(=O)CCc2cccnc2)CC1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea?
The InChIKey is HTYZFJFEQMVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(2)15-11-22(12-16(15)20-18(24)21(3)4)17(23)8-7-14-6-5-9-19-10-14/h5-6,9-10,13,15-16H,7-8,11-12H2,1-4H3,(H,20,24).
What are the key properties of 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea?
1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea has a molecular weight of 332.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 156606497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).