methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate

C19H26N4O4 — CID 153353376

IUPACmethyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(N(C(C)=O)c2cccc(C(=O)NC3CN(C)C3)c2)C1
InChIInChI=1S/C19H26N4O4/c1-13(24)23(17-7-8-22(12-17)19(26)27-3)16-6-4-5-14(9-16)18(25)20-15-10-21(2)11-15/h4-6,9,15,17H,7-8,10-12H2,1-3H3,(H,20,25)
InChIKeyQFIDKYLQBOMDCX-UHFFFAOYSA-N
MW374.44 g/mol
LogP0.92
Rot. Bonds4

About methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate

methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate (PubChem CID 153353376) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate
PubChem CID153353376
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Namemethyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(N(C(C)=O)c2cccc(C(=O)NC3CN(C)C3)c2)C1
InChIInChI=1S/C19H26N4O4/c1-13(24)23(17-7-8-22(12-17)19(26)27-3)16-6-4-5-14(9-16)18(25)20-15-10-21(2)11-15/h4-6,9,15,17H,7-8,10-12H2,1-3H3,(H,20,25)
InChIKeyQFIDKYLQBOMDCX-UHFFFAOYSA-N
XLogP0.92
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid
CID 146213122
3-(dimethylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47375158
3-[acetyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 146197469
3-[acetyl-(1-formylpiperidin-4-yl)amino]-N-(azetidin-3-yl)benzamide;2-methoxy-2-methylpropane
CID 163257508
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 96565875
3-(dimethylamino)-N-[(3R)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 96997991
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate (CID 153353376) is methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate is COC(=O)N1CCC(N(C(C)=O)c2cccc(C(=O)NC3CN(C)C3)c2)C1.
What is the InChIKey of methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate?
The InChIKey is QFIDKYLQBOMDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-13(24)23(17-7-8-22(12-17)19(26)27-3)16-6-4-5-14(9-16)18(25)20-15-10-21(2)11-15/h4-6,9,15,17H,7-8,10-12H2,1-3H3,(H,20,25).
What are the key properties of methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate?
methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153353376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).