(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide

C16H29N3O — CID 108833800

IUPAC(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C
InChIInChI=1S/C16H29N3O/c1-6-7-8-18-16(20)15(9-17)12-19(10-13(2)3)11-14(4)5/h12-14H,6-8,10-11H2,1-5H3,(H,18,20)/b15-12-
InChIKeyHYEVBPCGWZQCBP-QINSGFPZSA-N
MW279.43 g/mol
LogP2.92
Rot. Bonds9

About (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide

(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide (PubChem CID 108833800) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide
PubChem CID108833800
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C
InChIInChI=1S/C16H29N3O/c1-6-7-8-18-16(20)15(9-17)12-19(10-13(2)3)11-14(4)5/h12-14H,6-8,10-11H2,1-5H3,(H,18,20)/b15-12-
InChIKeyHYEVBPCGWZQCBP-QINSGFPZSA-N
XLogP2.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

(Z)-2-cyano-3-(dibutylamino)-N-propylprop-2-enamide
CID 108820332
(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837886
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-2-cyano-3-(dipropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836738
(Z)-N-butyl-2-cyano-3-(2-hydroxypropylamino)prop-2-enamide
CID 108833703
(Z)-2-cyano-3-(dibutylamino)-N-propan-2-ylprop-2-enamide
CID 108829642
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849394
(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108833684
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
CID 108840497
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide (CID 108833800) is (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide is CCCCNC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C.
What is the InChIKey of (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide?
The InChIKey is HYEVBPCGWZQCBP-QINSGFPZSA-N. The full InChI is InChI=1S/C16H29N3O/c1-6-7-8-18-16(20)15(9-17)12-19(10-13(2)3)11-14(4)5/h12-14H,6-8,10-11H2,1-5H3,(H,18,20)/b15-12-.
What are the key properties of (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide?
(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide has a molecular weight of 279.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 108833800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).