3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea

C20H31N4O2+ — CID 7215057

IUPAC3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILESCc1ccc(N2C[C@H](NC(=O)N(C)C3CC[NH+](C)CC3)CC2=O)cc1C
InChIInChI=1S/C20H30N4O2/c1-14-5-6-18(11-15(14)2)24-13-16(12-19(24)25)21-20(26)23(4)17-7-9-22(3)10-8-17/h5-6,11,16-17H,7-10,12-13H2,1-4H3,(H,21,26)/p+1/t16-/m1/s1
InChIKeyDJDFHKVJPZXTOW-MRXNPFEDSA-O
MW359.49 g/mol
LogP0.73
Rot. Bonds3

About 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea

3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea (PubChem CID 7215057) has the molecular formula C20H31N4O2+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea.

Molecular Properties

Compound Name3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea
PubChem CID7215057
Molecular FormulaC20H31N4O2+
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC Name3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILESCc1ccc(N2C[C@H](NC(=O)N(C)C3CC[NH+](C)CC3)CC2=O)cc1C
InChIInChI=1S/C20H30N4O2/c1-14-5-6-18(11-15(14)2)24-13-16(12-19(24)25)21-20(26)23(4)17-7-9-22(3)10-8-17/h5-6,11,16-17H,7-10,12-13H2,1-4H3,(H,21,26)/p+1/t16-/m1/s1
InChIKeyDJDFHKVJPZXTOW-MRXNPFEDSA-O
XLogP0.73
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 43969516
1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7216073
1-cyclohexyl-1-methyl-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 16801412
1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969513
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 43970862
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
2-(dimethylamino)ethyl N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 7543817
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methylpiperidine-1-carboxamide
CID 43969528
3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 7543898
3-chloro-N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 7547596
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-fluorobenzamide
CID 7547730
N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-fluorobenzamide
CID 7547727

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea?
The IUPAC name of 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea (CID 7215057) is 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea.
What is the SMILES notation for 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea?
The canonical SMILES for 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea is Cc1ccc(N2C[C@H](NC(=O)N(C)C3CC[NH+](C)CC3)CC2=O)cc1C.
What is the InChIKey of 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea?
The InChIKey is DJDFHKVJPZXTOW-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H30N4O2/c1-14-5-6-18(11-15(14)2)24-13-16(12-19(24)25)21-20(26)23(4)17-7-9-22(3)10-8-17/h5-6,11,16-17H,7-10,12-13H2,1-4H3,(H,21,26)/p+1/t16-/m1/s1.
What are the key properties of 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea?
3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea has a molecular weight of 359.49 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea is sourced from PubChem (CID 7215057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).