ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate

C20H28N2O4 — CID 68817196

IUPACethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate
SMILESCCCN(C)C(=O)c1cc(C(=O)OCC)cc(C(=O)N2CCCC2C)c1
InChIInChI=1S/C20H28N2O4/c1-5-9-21(4)18(23)15-11-16(13-17(12-15)20(25)26-6-2)19(24)22-10-7-8-14(22)3/h11-14H,5-10H2,1-4H3
InChIKeyAXIVMJPPJNRULY-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.97
Rot. Bonds6

About ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate

ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate (PubChem CID 68817196) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate
PubChem CID68817196
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate
SMILESCCCN(C)C(=O)c1cc(C(=O)OCC)cc(C(=O)N2CCCC2C)c1
InChIInChI=1S/C20H28N2O4/c1-5-9-21(4)18(23)15-11-16(13-17(12-15)20(25)26-6-2)19(24)22-10-7-8-14(22)3/h11-14H,5-10H2,1-4H3
InChIKeyAXIVMJPPJNRULY-UHFFFAOYSA-N
XLogP2.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(methoxymethyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814471
ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814519
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
CID 138479596
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
CID 60973596
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947
ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
CID 95362359
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-ethyl-N-methylbenzamide;hydrochloride
CID 119634691
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(2-chloro-6-propyl-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 113379665
[3,5-difluoro-4-(propylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 63187265

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate?
The IUPAC name of ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate (CID 68817196) is ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate.
What is the SMILES notation for ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate?
The canonical SMILES for ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate is CCCN(C)C(=O)c1cc(C(=O)OCC)cc(C(=O)N2CCCC2C)c1.
What is the InChIKey of ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate?
The InChIKey is AXIVMJPPJNRULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-9-21(4)18(23)15-11-16(13-17(12-15)20(25)26-6-2)19(24)22-10-7-8-14(22)3/h11-14H,5-10H2,1-4H3.
What are the key properties of ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate?
ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate has a molecular weight of 360.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate is sourced from PubChem (CID 68817196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).