3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile

C27H33Cl2N5O3 — CID 123400105

IUPAC3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile
SMILESC=Nc1cc(OCCCN2CCN(C)CC2)c(OC)cc1/C(=N/c1cc(OC)c(Cl)cc1Cl)C(C)C#N
InChIInChI=1S/C27H33Cl2N5O3/c1-18(17-30)27(32-23-16-24(35-4)21(29)14-20(23)28)19-13-25(36-5)26(15-22(19)31-2)37-12-6-7-34-10-8-33(3)9-11-34/h13-16,18H,2,6-12H2,1,3-5H3/b32-27+
InChIKeyVNZZMICTFPTPIE-QVAGMWBUSA-N
MW546.50 g/mol
LogP5.64
Rot. Bonds11

About 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile

3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile (PubChem CID 123400105) has the molecular formula C27H33Cl2N5O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile
PubChem CID123400105
Molecular FormulaC27H33Cl2N5O3
Molecular Weight546.50 g/mol
Exact Mass545.20
IUPAC Name3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile
SMILESC=Nc1cc(OCCCN2CCN(C)CC2)c(OC)cc1/C(=N/c1cc(OC)c(Cl)cc1Cl)C(C)C#N
InChIInChI=1S/C27H33Cl2N5O3/c1-18(17-30)27(32-23-16-24(35-4)21(29)14-20(23)28)19-13-25(36-5)26(15-22(19)31-2)37-12-6-7-34-10-8-33(3)9-11-34/h13-16,18H,2,6-12H2,1,3-5H3/b32-27+
InChIKeyVNZZMICTFPTPIE-QVAGMWBUSA-N
XLogP5.64
TPSA82.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile 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

4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile
CID 143013804
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine
CID 144685745
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile
CID 87785258
4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrosobenzonitrile
CID 145493377
4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 10323578
methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate
CID 101199441
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone
CID 142864742

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile?
The IUPAC name of 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile (CID 123400105) is 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile is C=Nc1cc(OCCCN2CCN(C)CC2)c(OC)cc1/C(=N/c1cc(OC)c(Cl)cc1Cl)C(C)C#N.
What is the InChIKey of 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile?
The InChIKey is VNZZMICTFPTPIE-QVAGMWBUSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3/c1-18(17-30)27(32-23-16-24(35-4)21(29)14-20(23)28)19-13-25(36-5)26(15-22(19)31-2)37-12-6-7-34-10-8-33(3)9-11-34/h13-16,18H,2,6-12H2,1,3-5H3/b32-27+.
What are the key properties of 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile?
3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile has a molecular weight of 546.50 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-methoxyphenyl)imino-3-[5-methoxy-2-(methylideneamino)-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 123400105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).