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

C25H31N3O — CID 108840497

IUPAC(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
SMILESCC(C)CN(/C=C(/C#N)C(=O)NC(c1ccccc1)c1ccccc1)CC(C)C
InChIInChI=1S/C25H31N3O/c1-19(2)16-28(17-20(3)4)18-23(15-26)25(29)27-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-20,24H,16-17H2,1-4H3,(H,27,29)/b23-18-
InChIKeyYCYUODUICPYPSC-NKFKGCMQSA-N
MW389.54 g/mol
LogP4.91
Rot. Bonds9

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

(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide (PubChem CID 108840497) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
PubChem CID108840497
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
SMILESCC(C)CN(/C=C(/C#N)C(=O)NC(c1ccccc1)c1ccccc1)CC(C)C
InChIInChI=1S/C25H31N3O/c1-19(2)16-28(17-20(3)4)18-23(15-26)25(29)27-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-20,24H,16-17H2,1-4H3,(H,27,29)/b23-18-
InChIKeyYCYUODUICPYPSC-NKFKGCMQSA-N
XLogP4.91
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.91
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]-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826740
(Z)-2-cyano-3-(dibutylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108840054
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849394
(Z)-N-benzhydryl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108840489
(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783
(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837886
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848275
(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825995
(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108840370
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108840461

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide (CID 108840497) is (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide is CC(C)CN(/C=C(/C#N)C(=O)NC(c1ccccc1)c1ccccc1)CC(C)C.
What is the InChIKey of (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide?
The InChIKey is YCYUODUICPYPSC-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H31N3O/c1-19(2)16-28(17-20(3)4)18-23(15-26)25(29)27-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-20,24H,16-17H2,1-4H3,(H,27,29)/b23-18-.
What are the key properties of (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide?
(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide has a molecular weight of 389.54 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108840497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).