2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide

C19H31N5O — CID 95337438

IUPAC2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CCC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C19H31N5O/c20-9-6-14-24(15-7-10-21)19(25)17-22-11-5-8-18(16-22)23-12-3-1-2-4-13-23/h18H,1-8,11-17H2/t18-/m0/s1
InChIKeyABIQFKQMAVRVTO-SFHVURJKSA-N
MW345.49 g/mol
LogP1.98
Rot. Bonds7

About 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide

2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 95337438) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
PubChem CID95337438
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CCC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C19H31N5O/c20-9-6-14-24(15-7-10-21)19(25)17-22-11-5-8-18(16-22)23-12-3-1-2-4-13-23/h18H,1-8,11-17H2/t18-/m0/s1
InChIKeyABIQFKQMAVRVTO-SFHVURJKSA-N
XLogP1.98
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide
CID 95616410
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 55446127
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 87014450
N-(2-cyanoethyl)-N-ethyl-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110897527
N,N-bis(2-cyanoethyl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]acetamide
CID 55446481
2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61371114
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441954
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 124749240
N-(2-cyanoethyl)-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 43214011
N-(2-cyanoethyl)-N-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 78959462
2-[(3R)-3-(azepan-1-yl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 95354060
N,N-bis(2-cyanoethyl)-2-[2-(hydroxymethyl)morpholin-4-yl]acetamide
CID 79834055

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide (CID 95337438) is 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide is N#CCCN(CCC#N)C(=O)CN1CCC[C@H](N2CCCCCC2)C1.
What is the InChIKey of 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is ABIQFKQMAVRVTO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31N5O/c20-9-6-14-24(15-7-10-21)19(25)17-22-11-5-8-18(16-22)23-12-3-1-2-4-13-23/h18H,1-8,11-17H2/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide?
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 345.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 95337438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).