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

C16H29N3O — CID 108837886

IUPAC(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
SMILESCC(C)CN(/C=C(/C#N)C(=O)NC(C)(C)C)CC(C)C
InChIInChI=1S/C16H29N3O/c1-12(2)9-19(10-13(3)4)11-14(8-17)15(20)18-16(5,6)7/h11-13H,9-10H2,1-7H3,(H,18,20)/b14-11-
InChIKeyGDTPKVIFFSKIBG-KAMYIIQDSA-N
MW279.43 g/mol
LogP2.92
Rot. Bonds6

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

(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide (PubChem CID 108837886) 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-tert-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
PubChem CID108837886
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
SMILESCC(C)CN(/C=C(/C#N)C(=O)NC(C)(C)C)CC(C)C
InChIInChI=1S/C16H29N3O/c1-12(2)9-19(10-13(3)4)11-14(8-17)15(20)18-16(5,6)7/h11-13H,9-10H2,1-7H3,(H,18,20)/b14-11-
InChIKeyGDTPKVIFFSKIBG-KAMYIIQDSA-N
XLogP2.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide
CID 108833800
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783
(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
CID 108840497
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849394
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826740
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826367
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108837714
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108837710
(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825995
(E)-N-tert-butyl-2-cyano-3-cyclopropylprop-2-enamide
CID 176757814
(E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide
CID 139315219

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide (CID 108837886) is (Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide is CC(C)CN(/C=C(/C#N)C(=O)NC(C)(C)C)CC(C)C.
What is the InChIKey of (Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide?
The InChIKey is GDTPKVIFFSKIBG-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H29N3O/c1-12(2)9-19(10-13(3)4)11-14(8-17)15(20)18-16(5,6)7/h11-13H,9-10H2,1-7H3,(H,18,20)/b14-11-.
What are the key properties of (Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide?
(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide has a molecular weight of 279.43 g/mol, XLogP of 2.92, 6 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-tert-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).