(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide

C14H16ClN3O — CID 108823544

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC(C)C
InChIInChI=1S/C14H16ClN3O/c1-9(2)17-8-11(7-16)14(19)18-13-6-4-5-12(15)10(13)3/h4-6,8-9,17H,1-3H3,(H,18,19)/b11-8-
InChIKeyRERHBOUTRQZSLO-FLIBITNWSA-N
MW277.75 g/mol
LogP2.99
Rot. Bonds4

About (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide (PubChem CID 108823544) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
PubChem CID108823544
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC(C)C
InChIInChI=1S/C14H16ClN3O/c1-9(2)17-8-11(7-16)14(19)18-13-6-4-5-12(15)10(13)3/h4-6,8-9,17H,1-3H3,(H,18,19)/b11-8-
InChIKeyRERHBOUTRQZSLO-FLIBITNWSA-N
XLogP2.99
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.99
H-Bond Donors ≤ 52
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-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823812
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108823700
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108823601
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(pyridin-3-ylamino)prop-2-enamide
CID 108823702
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide (CID 108823544) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC(C)C.
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide?
The InChIKey is RERHBOUTRQZSLO-FLIBITNWSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9(2)17-8-11(7-16)14(19)18-13-6-4-5-12(15)10(13)3/h4-6,8-9,17H,1-3H3,(H,18,19)/b11-8-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide?
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide has a molecular weight of 277.75 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108823544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).