1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone

C23H42N4O3 — CID 23763988

IUPAC1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(N(CC(C)C)CC2CCCCC2)CC1C(=O)N1CCNCC1
InChIInChI=1S/C23H42N4O3/c1-18(2)14-26(15-19-7-5-4-6-8-19)20-13-21(27(16-20)22(28)17-30-3)23(29)25-11-9-24-10-12-25/h18-21,24H,4-17H2,1-3H3
InChIKeyOGSMGBFXQLGXHN-UHFFFAOYSA-N
MW422.61 g/mol
LogP1.57
Rot. Bonds8

About 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone

1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 23763988) has the molecular formula C23H42N4O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID23763988
Molecular FormulaC23H42N4O3
Molecular Weight422.61 g/mol
Exact Mass422.33
IUPAC Name1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(N(CC(C)C)CC2CCCCC2)CC1C(=O)N1CCNCC1
InChIInChI=1S/C23H42N4O3/c1-18(2)14-26(15-19-7-5-4-6-8-19)20-13-21(27(16-20)22(28)17-30-3)23(29)25-11-9-24-10-12-25/h18-21,24H,4-17H2,1-3H3
InChIKeyOGSMGBFXQLGXHN-UHFFFAOYSA-N
XLogP1.57
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

(2S)-1-[1-(methylcarbamoyl)cyclohexyl]-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 75411487
(2R)-2-cyclohexyl-2-[(2S)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-N-methylacetamide
CID 75411411
N-(2,3-dimethylcyclohexyl)-2-methyl-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 16003480
(2R)-2-cyclohexyl-N-methyl-2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 75411406
(2S)-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 75529644
(2R)-1-(cyclohexanecarbonyl)-4-(2-methoxyacetyl)-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 7682727
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116895
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116897
(1S,6R,11S,24S)-26-(4,4-difluorocyclohexyl)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 177677578
(1S,6R,11S,24S)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 177677580
N-cyclohexyl-2-methyl-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 4306437
1-(2-methoxyethyl)-2-methyl-N-(4-methylcyclohexyl)-5-oxopyrrolidine-2-carboxamide
CID 4306438

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone (CID 23763988) is 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC(N(CC(C)C)CC2CCCCC2)CC1C(=O)N1CCNCC1.
What is the InChIKey of 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone?
The InChIKey is OGSMGBFXQLGXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O3/c1-18(2)14-26(15-19-7-5-4-6-8-19)20-13-21(27(16-20)22(28)17-30-3)23(29)25-11-9-24-10-12-25/h18-21,24H,4-17H2,1-3H3.
What are the key properties of 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone?
1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 422.61 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 23763988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).