1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea

C19H29N3O2 — CID 75389112

IUPAC1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
SMILESCCc1cccc(CC)c1NC(=O)N(C)CC1CCN(C(C)=O)C1
InChIInChI=1S/C19H29N3O2/c1-5-16-8-7-9-17(6-2)18(16)20-19(24)21(4)12-15-10-11-22(13-15)14(3)23/h7-9,15H,5-6,10-13H2,1-4H3,(H,20,24)
InChIKeyPHMMATKAEPLGEV-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.14
Rot. Bonds5

About 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea

1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea (PubChem CID 75389112) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
PubChem CID75389112
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
SMILESCCc1cccc(CC)c1NC(=O)N(C)CC1CCN(C(C)=O)C1
InChIInChI=1S/C19H29N3O2/c1-5-16-8-7-9-17(6-2)18(16)20-19(24)21(4)12-15-10-11-22(13-15)14(3)23/h7-9,15H,5-6,10-13H2,1-4H3,(H,20,24)
InChIKeyPHMMATKAEPLGEV-UHFFFAOYSA-N
XLogP3.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea
CID 124739343
1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea
CID 97242826
1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 110009631
3-[4-(aminomethyl)phenyl]-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 63274287
1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone
CID 75478052
cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 124778922
3-(2,6-dimethylphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905258
1-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96553174
4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide
CID 46373883
1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 97156859
1-[(3R)-3-[[methyl-[(1S,3R)-3-methyl-3-phenylcyclopentyl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 129430511
3-(2,6-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875844

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea?
The IUPAC name of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea (CID 75389112) is 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea.
What is the SMILES notation for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea?
The canonical SMILES for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea is CCc1cccc(CC)c1NC(=O)N(C)CC1CCN(C(C)=O)C1.
What is the InChIKey of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea?
The InChIKey is PHMMATKAEPLGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-5-16-8-7-9-17(6-2)18(16)20-19(24)21(4)12-15-10-11-22(13-15)14(3)23/h7-9,15H,5-6,10-13H2,1-4H3,(H,20,24).
What are the key properties of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea?
1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea has a molecular weight of 331.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea is sourced from PubChem (CID 75389112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).