(E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide

C13H21N3O2 — CID 108924421

IUPAC(E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)/C=C/C(=O)NCCCNC(=O)CC#N
InChIInChI=1S/C13H21N3O2/c1-13(2,3)7-5-11(17)15-9-4-10-16-12(18)6-8-14/h5,7H,4,6,9-10H2,1-3H3,(H,15,17)(H,16,18)/b7-5+
InChIKeyJPNRCEQDXQUBHC-FNORWQNLSA-N
MW251.33 g/mol
LogP1.12
Rot. Bonds6

About (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide

(E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide (PubChem CID 108924421) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide
PubChem CID108924421
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)/C=C/C(=O)NCCCNC(=O)CC#N
InChIInChI=1S/C13H21N3O2/c1-13(2,3)7-5-11(17)15-9-4-10-16-12(18)6-8-14/h5,7H,4,6,9-10H2,1-3H3,(H,15,17)(H,16,18)/b7-5+
InChIKeyJPNRCEQDXQUBHC-FNORWQNLSA-N
XLogP1.12
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide
CID 108923814
(E)-N-[2-[(2-cyanoacetyl)amino]phenyl]-4,4-dimethylpent-2-enamide
CID 108923032
2-cyano-N-icosylacetamide
CID 87316751
(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide
CID 108924210
2-cyano-N-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propyl]acetamide
CID 108924406
N-[4-[(2-cyanoacetyl)amino]butyl]-2-methylprop-2-enamide
CID 146301935
prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate
CID 54267162
2-cyano-N-hex-5-ynylacetamide
CID 104920077
7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid
CID 91025113
2-cyano-N-[4-(diethylamino)butyl]acetamide
CID 22689010
N-[3-[(2-cyanoacetyl)amino]propyl]cyclopentanecarboxamide
CID 108924397
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
CID 108924365

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide?
The IUPAC name of (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide (CID 108924421) is (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide.
What is the SMILES notation for (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide?
The canonical SMILES for (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide is CC(C)(C)/C=C/C(=O)NCCCNC(=O)CC#N.
What is the InChIKey of (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide?
The InChIKey is JPNRCEQDXQUBHC-FNORWQNLSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)7-5-11(17)15-9-4-10-16-12(18)6-8-14/h5,7H,4,6,9-10H2,1-3H3,(H,15,17)(H,16,18)/b7-5+.
What are the key properties of (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide?
(E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide has a molecular weight of 251.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(2-cyanoacetyl)amino]propyl]-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 108924421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).