(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide

C18H17ClN4O — CID 108854543

IUPAC(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)NCCCl
InChIInChI=1S/C18H17ClN4O/c19-10-11-22-18(24)14(12-20)13-23(16-4-2-1-3-5-16)17-8-6-15(21)7-9-17/h1-9,13H,10-11,21H2,(H,22,24)/b14-13-
InChIKeyZMNFZLHOQLQKEF-YPKPFQOOSA-N
MW340.81 g/mol
LogP3.17
Rot. Bonds6

About (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide

(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide (PubChem CID 108854543) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
PubChem CID108854543
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)NCCCl
InChIInChI=1S/C18H17ClN4O/c19-10-11-22-18(24)14(12-20)13-23(16-4-2-1-3-5-16)17-8-6-15(21)7-9-17/h1-9,13H,10-11,21H2,(H,22,24)/b14-13-
InChIKeyZMNFZLHOQLQKEF-YPKPFQOOSA-N
XLogP3.17
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817729
4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823323
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835776
(Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848212
(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108833684
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
(Z)-2-cyano-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862891

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide (CID 108854543) is (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide is N#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)NCCCl.
What is the InChIKey of (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The InChIKey is ZMNFZLHOQLQKEF-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-10-11-22-18(24)14(12-20)13-23(16-4-2-1-3-5-16)17-8-6-15(21)7-9-17/h1-9,13H,10-11,21H2,(H,22,24)/b14-13-.
What are the key properties of (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide has a molecular weight of 340.81 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).