methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate

C19H19ClN2O3 — CID 10522438

IUPACmethyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(N(C)C)cc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-22(2)16-10-4-13(5-11-16)12-17(19(24)25-3)21-18(23)14-6-8-15(20)9-7-14/h4-12H,1-3H3,(H,21,23)/b17-12+
InChIKeyAGTQUSOSPCUOLS-SFQUDFHCSA-N
MW358.83 g/mol
LogP3.35
Rot. Bonds5

About methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate

methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 10522438) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID10522438
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Namemethyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(N(C)C)cc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-22(2)16-10-4-13(5-11-16)12-17(19(24)25-3)21-18(23)14-6-8-15(20)9-7-14/h4-12H,1-3H3,(H,21,23)/b17-12+
InChIKeyAGTQUSOSPCUOLS-SFQUDFHCSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 6014545
(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 2059163
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2188593
4-chloro-N-[3-[cyclohexyl(methyl)amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1187135
(E)-2-[(2,4-dichlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 6985024
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22783378
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 7137602

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 10522438) is methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate is COC(=O)/C(=C\c1ccc(N(C)C)cc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is AGTQUSOSPCUOLS-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-22(2)16-10-4-13(5-11-16)12-17(19(24)25-3)21-18(23)14-6-8-15(20)9-7-14/h4-12H,1-3H3,(H,21,23)/b17-12+.
What are the key properties of methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate?
methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 358.83 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 10522438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).