(Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide

C13H21N3O2 — CID 142022413

IUPAC(Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide
SMILESC/C(NC=O)=C(\C)C(=O)NCCCCC(C)C#N
InChIInChI=1S/C13H21N3O2/c1-10(8-14)6-4-5-7-15-13(18)11(2)12(3)16-9-17/h9-10H,4-7H2,1-3H3,(H,15,18)(H,16,17)/b12-11-
InChIKeyRAMDEFFLGPETDA-QXMHVHEDSA-N
MW251.33 g/mol
LogP1.47
Rot. Bonds8

About (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide

(Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide (PubChem CID 142022413) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide
PubChem CID142022413
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide
SMILESC/C(NC=O)=C(\C)C(=O)NCCCCC(C)C#N
InChIInChI=1S/C13H21N3O2/c1-10(8-14)6-4-5-7-15-13(18)11(2)12(3)16-9-17/h9-10H,4-7H2,1-3H3,(H,15,18)(H,16,17)/b12-11-
InChIKeyRAMDEFFLGPETDA-QXMHVHEDSA-N
XLogP1.47
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylheptanedinitrile
CID 15584321
2-(5-methylhexylamino)-2-oxoacetic acid
CID 115326868
4-cyanopentanethioic S-acid
CID 118621202
6-[diethoxy(methyl)silyl]-2-methylhexanenitrile
CID 154276430
2-(7-methyloctylamino)-2-oxoacetic acid
CID 104766982
3-(2-cyanopropyl)-1,1-dimethylurea
CID 78954145
2-methyl-6-oxooctanenitrile
CID 162414520
10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide
CID 87578071
1-butyl-3-(2-cyanopropyl)urea
CID 62653117
N-[1-(azanylidyne(113C)methyl)ethyl]formamide
CID 11007825
(E)-4-cyano-2-methyl-N-propylpent-2-enamide
CID 140554466
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide?
The IUPAC name of (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide (CID 142022413) is (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide?
The canonical SMILES for (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide is C/C(NC=O)=C(\C)C(=O)NCCCCC(C)C#N.
What is the InChIKey of (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide?
The InChIKey is RAMDEFFLGPETDA-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(8-14)6-4-5-7-15-13(18)11(2)12(3)16-9-17/h9-10H,4-7H2,1-3H3,(H,15,18)(H,16,17)/b12-11-.
What are the key properties of (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide?
(Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide has a molecular weight of 251.33 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide is sourced from PubChem (CID 142022413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).