(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide

C13H23N3O — CID 108834447

IUPAC(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)NC(C)CC
InChIInChI=1S/C13H23N3O/c1-4-6-7-8-15-10-12(9-14)13(17)16-11(3)5-2/h10-11,15H,4-8H2,1-3H3,(H,16,17)/b12-10-
InChIKeyISQQUVXYRXLHBP-BENRWUELSA-N
MW237.35 g/mol
LogP2.09
Rot. Bonds8

About (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide

(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide (PubChem CID 108834447) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
PubChem CID108834447
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)NC(C)CC
InChIInChI=1S/C13H23N3O/c1-4-6-7-8-15-10-12(9-14)13(17)16-11(3)5-2/h10-11,15H,4-8H2,1-3H3,(H,16,17)/b12-10-
InChIKeyISQQUVXYRXLHBP-BENRWUELSA-N
XLogP2.09
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.09
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'}

Analyze (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide with MolForge

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Related Compounds

2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844714
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108834366
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
tert-butyl N-[2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108834658
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pentylamino)prop-2-enamide
CID 108833334
2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid
CID 108844891
(Z)-N-butyl-2-cyano-3-(2-hydroxypropylamino)prop-2-enamide
CID 108833703
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834370
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
(Z)-N-butan-2-yl-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108834513

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide?
The IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide (CID 108834447) is (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide is CCCCCN/C=C(/C#N)C(=O)NC(C)CC.
What is the InChIKey of (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide?
The InChIKey is ISQQUVXYRXLHBP-BENRWUELSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-6-7-8-15-10-12(9-14)13(17)16-11(3)5-2/h10-11,15H,4-8H2,1-3H3,(H,16,17)/b12-10-.
What are the key properties of (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide?
(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide has a molecular weight of 237.35 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide is sourced from PubChem (CID 108834447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).