1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone

C22H40N4O3 — CID 23799158

IUPAC1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCOCCN(CC1CCCCC1)C1CC(C(=O)N2CCCNCC2)N(C(C)=O)C1
InChIInChI=1S/C22H40N4O3/c1-18(27)26-17-20(15-21(26)22(28)24-11-6-9-23-10-12-24)25(13-14-29-2)16-19-7-4-3-5-8-19/h19-21,23H,3-17H2,1-2H3
InChIKeyOOCAHTOFELUCLU-UHFFFAOYSA-N
MW408.59 g/mol
LogP1.33
Rot. Bonds7

About 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone

1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 23799158) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID23799158
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCOCCN(CC1CCCCC1)C1CC(C(=O)N2CCCNCC2)N(C(C)=O)C1
InChIInChI=1S/C22H40N4O3/c1-18(27)26-17-20(15-21(26)22(28)24-11-6-9-23-10-12-24)25(13-14-29-2)16-19-7-4-3-5-8-19/h19-21,23H,3-17H2,1-2H3
InChIKeyOOCAHTOFELUCLU-UHFFFAOYSA-N
XLogP1.33
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 23799158) is 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone is COCCN(CC1CCCCC1)C1CC(C(=O)N2CCCNCC2)N(C(C)=O)C1.
What is the InChIKey of 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OOCAHTOFELUCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3/c1-18(27)26-17-20(15-21(26)22(28)24-11-6-9-23-10-12-24)25(13-14-29-2)16-19-7-4-3-5-8-19/h19-21,23H,3-17H2,1-2H3.
What are the key properties of 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone?
1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 408.59 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexylmethyl(2-methoxyethyl)amino]-2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 23799158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).