N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide

C18H23N3O2 — CID 56540825

IUPACN'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
SMILESCC(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)C1CC1
InChIInChI=1S/C18H23N3O2/c1-14(15-8-9-15)20-17(22)10-11-18(23)21(13-5-12-19)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-11,13H2,1H3,(H,20,22)
InChIKeyJOWNZOXQFSQKRT-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.63
Rot. Bonds8

About N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide (PubChem CID 56540825) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
PubChem CID56540825
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
SMILESCC(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)C1CC1
InChIInChI=1S/C18H23N3O2/c1-14(15-8-9-15)20-17(22)10-11-18(23)21(13-5-12-19)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-11,13H2,1H3,(H,20,22)
InChIKeyJOWNZOXQFSQKRT-UHFFFAOYSA-N
XLogP2.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-cyanoethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-phenylbutanediamide
CID 56577805
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
N-(2-cyanoethyl)-2-[cyclopropyl(1-cyclopropylethyl)amino]-N-phenylacetamide
CID 86993417
N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
CID 56505559
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
N'-(2-cyanoethyl)-N'-phenyl-N-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]butanediamide
CID 56504550
methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate
CID 56515615
N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide
CID 56574968
N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505957
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide
CID 56505801

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide (CID 56540825) is N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide is CC(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)C1CC1.
What is the InChIKey of N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide?
The InChIKey is JOWNZOXQFSQKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14(15-8-9-15)20-17(22)10-11-18(23)21(13-5-12-19)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-11,13H2,1H3,(H,20,22).
What are the key properties of N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide has a molecular weight of 313.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56540825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).