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'}

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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).