(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide

C15H18ClN3O — CID 5356197

IUPAC(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide
SMILESCCN(CCCl)c1ccc(/C=C(/C#N)C(N)=O)c(C)c1
InChIInChI=1S/C15H18ClN3O/c1-3-19(7-6-16)14-5-4-12(11(2)8-14)9-13(10-17)15(18)20/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,20)/b13-9-
InChIKeyDSDPJVPOCMVVCE-LCYFTJDESA-N
MW291.78 g/mol
LogP2.45
Rot. Bonds6

About (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide

(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide (PubChem CID 5356197) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide
PubChem CID5356197
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide
SMILESCCN(CCCl)c1ccc(/C=C(/C#N)C(N)=O)c(C)c1
InChIInChI=1S/C15H18ClN3O/c1-3-19(7-6-16)14-5-4-12(11(2)8-14)9-13(10-17)15(18)20/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,20)/b13-9-
InChIKeyDSDPJVPOCMVVCE-LCYFTJDESA-N
XLogP2.45
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide (CID 5356197) is (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide is CCN(CCCl)c1ccc(/C=C(/C#N)C(N)=O)c(C)c1.
What is the InChIKey of (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide?
The InChIKey is DSDPJVPOCMVVCE-LCYFTJDESA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-19(7-6-16)14-5-4-12(11(2)8-14)9-13(10-17)15(18)20/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,20)/b13-9-.
What are the key properties of (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide?
(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide has a molecular weight of 291.78 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 5356197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).