(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide

C12H21N3O — CID 108833598

IUPAC(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
SMILESCCCCN/C=C(/C#N)C(=O)NCCCC
InChIInChI=1S/C12H21N3O/c1-3-5-7-14-10-11(9-13)12(16)15-8-6-4-2/h10,14H,3-8H2,1-2H3,(H,15,16)/b11-10-
InChIKeyKWWHXECZMUYUSY-KHPPLWFESA-N
MW223.32 g/mol
LogP1.70
Rot. Bonds8

About (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide

(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide (PubChem CID 108833598) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
PubChem CID108833598
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
SMILESCCCCN/C=C(/C#N)C(=O)NCCCC
InChIInChI=1S/C12H21N3O/c1-3-5-7-14-10-11(9-13)12(16)15-8-6-4-2/h10,14H,3-8H2,1-2H3,(H,15,16)/b11-10-
InChIKeyKWWHXECZMUYUSY-KHPPLWFESA-N
XLogP1.70
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
(Z)-N-butyl-2-cyano-3-(2-hydroxypropylamino)prop-2-enamide
CID 108833703
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pentylamino)prop-2-enamide
CID 108833334
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844714
(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108833807
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108843977
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
CID 108834142
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pentylamino)prop-2-enamide
CID 108863041

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide (CID 108833598) is (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide is CCCCN/C=C(/C#N)C(=O)NCCCC.
What is the InChIKey of (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide?
The InChIKey is KWWHXECZMUYUSY-KHPPLWFESA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-5-7-14-10-11(9-13)12(16)15-8-6-4-2/h10,14H,3-8H2,1-2H3,(H,15,16)/b11-10-.
What are the key properties of (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide?
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide has a molecular weight of 223.32 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108833598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).