ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

C21H38N4O3 — CID 123856999

IUPACethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)N(C)C)CC2)CC1
InChIInChI=1S/C21H38N4O3/c1-4-28-21(27)24-12-5-7-18(11-16-24)23-14-9-17(10-15-23)19-8-6-13-25(19)20(26)22(2)3/h17-19H,4-16H2,1-3H3
InChIKeyKGBJDURSWUHIHE-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.86
Rot. Bonds3

About ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123856999) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123856999
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Nameethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)N(C)C)CC2)CC1
InChIInChI=1S/C21H38N4O3/c1-4-28-21(27)24-12-5-7-18(11-16-24)23-14-9-17(10-15-23)19-8-6-13-25(19)20(26)22(2)3/h17-19H,4-16H2,1-3H3
InChIKeyKGBJDURSWUHIHE-UHFFFAOYSA-N
XLogP2.86
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
CID 78318381
ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
CID 145306160
ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
CID 145306139
ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318147
ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 78318934
ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303128
ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295145
ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
CID 167180594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123856999) is ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)N(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is KGBJDURSWUHIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-4-28-21(27)24-12-5-7-18(11-16-24)23-14-9-17(10-15-23)19-8-6-13-25(19)20(26)22(2)3/h17-19H,4-16H2,1-3H3.
What are the key properties of ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 394.56 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123856999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).