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

C22H38N4O3 — CID 23768474

IUPAC1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(N(CC2CCCCC2)C2CC2)CC1C(=O)N1CCNCC1
InChIInChI=1S/C22H38N4O3/c1-29-16-21(27)26-15-19(13-20(26)22(28)24-11-9-23-10-12-24)25(18-7-8-18)14-17-5-3-2-4-6-17/h17-20,23H,2-16H2,1H3
InChIKeyRGTUHTXXPDFZLI-UHFFFAOYSA-N
MW406.57 g/mol
LogP1.08
Rot. Bonds7

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

1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 23768474) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID23768474
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(N(CC2CCCCC2)C2CC2)CC1C(=O)N1CCNCC1
InChIInChI=1S/C22H38N4O3/c1-29-16-21(27)26-15-19(13-20(26)22(28)24-11-9-23-10-12-24)25(18-7-8-18)14-17-5-3-2-4-6-17/h17-20,23H,2-16H2,1H3
InChIKeyRGTUHTXXPDFZLI-UHFFFAOYSA-N
XLogP1.08
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[cyclohexylmethyl(cyclopropyl)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
(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
(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
2-cyclopentyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 24719273
(2S,4S)-4-amino-1-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 56706547
2-methyl-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 122174754
(2R)-1-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 60053568
(2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide
CID 67358633
(2S)-N-(cis-4-methylcyclohexyl)-N-{(3S,5S)-5-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidin-3-yl}tetrahydrofuran-2-carboxamide
CID 67358710

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone (CID 23768474) is 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC(N(CC2CCCCC2)C2CC2)CC1C(=O)N1CCNCC1.
What is the InChIKey of 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone?
The InChIKey is RGTUHTXXPDFZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-29-16-21(27)26-15-19(13-20(26)22(28)24-11-9-23-10-12-24)25(18-7-8-18)14-17-5-3-2-4-6-17/h17-20,23H,2-16H2,1H3.
What are the key properties of 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone?
1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 406.57 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 23768474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).