(Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide

C13H22N4O2 — CID 99902784

IUPAC(Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide
SMILESCCCCCCCN/C(C)=C(/C#N)C(=O)NC(N)=O
InChIInChI=1S/C13H22N4O2/c1-3-4-5-6-7-8-16-10(2)11(9-14)12(18)17-13(15)19/h16H,3-8H2,1-2H3,(H3,15,17,18,19)/b11-10-
InChIKeyCPKBHOBITRJVER-KHPPLWFESA-N
MW266.34 g/mol
LogP1.54
Rot. Bonds8

About (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide

(Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide (PubChem CID 99902784) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide
PubChem CID99902784
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name(Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide
SMILESCCCCCCCN/C(C)=C(/C#N)C(=O)NC(N)=O
InChIInChI=1S/C13H22N4O2/c1-3-4-5-6-7-8-16-10(2)11(9-14)12(18)17-13(15)19/h16H,3-8H2,1-2H3,(H3,15,17,18,19)/b11-10-
InChIKeyCPKBHOBITRJVER-KHPPLWFESA-N
XLogP1.54
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
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N-nonadecylacetamide
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N-pentadecylacetamide
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3-methyl-2-(tetradecylamino)but-2-enenitrile
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2-cyano-N-icosylacetamide
CID 87316751
N-icosyl-2-methylprop-2-enamide
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(E)-2,3-diamino-N-hexylprop-2-enamide
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CID 11833003

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide?
The IUPAC name of (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide (CID 99902784) is (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide.
What is the SMILES notation for (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide?
The canonical SMILES for (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide is CCCCCCCN/C(C)=C(/C#N)C(=O)NC(N)=O.
What is the InChIKey of (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide?
The InChIKey is CPKBHOBITRJVER-KHPPLWFESA-N. The full InChI is InChI=1S/C13H22N4O2/c1-3-4-5-6-7-8-16-10(2)11(9-14)12(18)17-13(15)19/h16H,3-8H2,1-2H3,(H3,15,17,18,19)/b11-10-.
What are the key properties of (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide?
(Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide has a molecular weight of 266.34 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide is sourced from PubChem (CID 99902784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).