2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide

C23H20ClN5 — CID 22095509

IUPAC2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide
SMILES[C-]#[N+]C([N+]#[C-])=C(/C(=N/c1ccc(N(CC)CC)cc1C)[N+]#[C-])c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5/c1-7-29(8-2)19-13-14-20(16(3)15-19)28-23(27-6)21(22(25-4)26-5)17-9-11-18(24)12-10-17/h9-15H,7-8H2,1-3H3/b28-23-
InChIKeyMACUFOZYSSWSTP-NFFVHWSESA-N
MW401.90 g/mol
LogP6.65
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide

2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide (PubChem CID 22095509) has the molecular formula C23H20ClN5 and a molecular weight of 401.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide
PubChem CID22095509
Molecular FormulaC23H20ClN5
Molecular Weight401.90 g/mol
Exact Mass401.14
IUPAC Name2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide
SMILES[C-]#[N+]C([N+]#[C-])=C(/C(=N/c1ccc(N(CC)CC)cc1C)[N+]#[C-])c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5/c1-7-29(8-2)19-13-14-20(16(3)15-19)28-23(27-6)21(22(25-4)26-5)17-9-11-18(24)12-10-17/h9-15H,7-8H2,1-3H3/b28-23-
InChIKeyMACUFOZYSSWSTP-NFFVHWSESA-N
XLogP6.65
TPSA28.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide
CID 19781376
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide
CID 158431492
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230
N-(4-chloro-2-methylphenyl)butan-2-imine
CID 138749574
1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
5-(diethylamino)-2-[[4-[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]phenol
CID 137081566
N-[1-(4-chlorophenyl)propylidene]hydroxylamine
CID 74054167
3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
CID 89078711
4-chloro-N,N-diethyl-2-methylaniline
CID 57028815
5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
CID 22900604
2-[4-[(2,5-difluorophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 4164065

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide (CID 22095509) is 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide is [C-]#[N+]C([N+]#[C-])=C(/C(=N/c1ccc(N(CC)CC)cc1C)[N+]#[C-])c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide?
The InChIKey is MACUFOZYSSWSTP-NFFVHWSESA-N. The full InChI is InChI=1S/C23H20ClN5/c1-7-29(8-2)19-13-14-20(16(3)15-19)28-23(27-6)21(22(25-4)26-5)17-9-11-18(24)12-10-17/h9-15H,7-8H2,1-3H3/b28-23-.
What are the key properties of 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide?
2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide has a molecular weight of 401.90 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide is sourced from PubChem (CID 22095509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).