3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide

C21H34N4O2 — CID 125157236

IUPAC3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)N(C)C[C@@H]1CCN(C)C1(C)C
InChIInChI=1S/C21H34N4O2/c1-14(2)22-19(26)16-8-9-18(15(3)12-16)23-20(27)24(6)13-17-10-11-25(7)21(17,4)5/h8-9,12,14,17H,10-11,13H2,1-7H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyUBUICOVGPFCFGA-KRWDZBQOSA-N
MW374.53 g/mol
LogP3.33
Rot. Bonds5

About 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide

3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 125157236) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide
PubChem CID125157236
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)N(C)C[C@@H]1CCN(C)C1(C)C
InChIInChI=1S/C21H34N4O2/c1-14(2)22-19(26)16-8-9-18(15(3)12-16)23-20(27)24(6)13-17-10-11-25(7)21(17,4)5/h8-9,12,14,17H,10-11,13H2,1-7H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyUBUICOVGPFCFGA-KRWDZBQOSA-N
XLogP3.33
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]benzamide
CID 94962179
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CID 119743545
4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide
CID 59549618
4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride
CID 119300417
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429218
3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81035451
1-(cyclohexylmethyl)-3-(4-fluoro-2-methylphenyl)-1-methylurea
CID 47032646
4-(4-aminobutanoylamino)-3-methyl-N-propan-2-ylbenzamide
CID 119300432
4-[[cyclopentyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61194151
(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077443
4-[(2,5-difluorobenzoyl)amino]-3-methyl-N-propan-2-ylbenzamide
CID 86821558
1-N-(2,4-dimethylphenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043157

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide (CID 125157236) is 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide is Cc1cc(C(=O)NC(C)C)ccc1NC(=O)N(C)C[C@@H]1CCN(C)C1(C)C.
What is the InChIKey of 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is UBUICOVGPFCFGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-14(2)22-19(26)16-8-9-18(15(3)12-16)23-20(27)24(6)13-17-10-11-25(7)21(17,4)5/h8-9,12,14,17H,10-11,13H2,1-7H3,(H,22,26)(H,23,27)/t17-/m0/s1.
What are the key properties of 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide?
3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 374.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl-[[(3S)-1,2,2-trimethylpyrrolidin-3-yl]methyl]carbamoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 125157236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).