2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide

C20H31N5O2 — CID 55446127

IUPAC2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H31N5O2/c21-9-5-13-24(14-6-10-22)19(26)17-23-15-7-18(8-16-23)20(27)25-11-3-1-2-4-12-25/h18H,1-8,11-17H2
InChIKeyFFIWNXIBDCNXLP-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.76
Rot. Bonds7

About 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide

2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 55446127) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
PubChem CID55446127
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H31N5O2/c21-9-5-13-24(14-6-10-22)19(26)17-23-15-7-18(8-16-23)20(27)25-11-3-1-2-4-12-25/h18H,1-8,11-17H2
InChIKeyFFIWNXIBDCNXLP-UHFFFAOYSA-N
XLogP1.76
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide (CID 55446127) is 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide is N#CCCN(CCC#N)C(=O)CN1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is FFIWNXIBDCNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c21-9-5-13-24(14-6-10-22)19(26)17-23-15-7-18(8-16-23)20(27)25-11-3-1-2-4-12-25/h18H,1-8,11-17H2.
What are the key properties of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide?
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 373.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 55446127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).