(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

C21H22ClN3O2 — CID 108827645

IUPAC(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H22ClN3O2/c1-15(2)25(13-16-7-5-4-6-8-16)14-17(12-23)21(26)24-19-11-18(22)9-10-20(19)27-3/h4-11,14-15H,13H2,1-3H3,(H,24,26)/b17-14-
InChIKeyYSBZZKXYBYAJBI-VKAVYKQESA-N
MW383.88 g/mol
LogP4.61
Rot. Bonds7

About (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 108827645) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID108827645
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H22ClN3O2/c1-15(2)25(13-16-7-5-4-6-8-16)14-17(12-23)21(26)24-19-11-18(22)9-10-20(19)27-3/h4-11,14-15H,13H2,1-3H3,(H,24,26)/b17-14-
InChIKeyYSBZZKXYBYAJBI-VKAVYKQESA-N
XLogP4.61
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108827781
(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827743
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852527
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836180
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
CID 108842126
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833215
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855511
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (CID 108827645) is (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)C(C)C.
What is the InChIKey of (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is YSBZZKXYBYAJBI-VKAVYKQESA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-15(2)25(13-16-7-5-4-6-8-16)14-17(12-23)21(26)24-19-11-18(22)9-10-20(19)27-3/h4-11,14-15H,13H2,1-3H3,(H,24,26)/b17-14-.
What are the key properties of (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 383.88 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108827645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).