3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline

C46H60ClN5O2 — CID 156560184

IUPAC3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(NCc2cc(OC)c(CN(C)CC3CCCCC3)cc2C)cccc1-c1cccc(-c2ccc(CNCC3CCC(C)(C)N3)c(OC)c2)c1Cl
InChIInChI=1S/C46H60ClN5O2/c1-31-22-36(30-52(4)29-32-12-8-7-9-13-32)44(54-6)24-35(31)27-50-42-17-11-15-39(41(42)25-48)40-16-10-14-38(45(40)47)33-18-19-34(43(23-33)53-5)26-49-28-37-20-21-46(2,3)51-37/h10-11,14-19,22-25,32,37,48-51H,7-9,12-13,20-21,26-30H2,1-6H3/b48-25+
InChIKeyIFZGWRYWOLMPHF-BJJUFRAWSA-N
MW750.47 g/mol
LogP10.24
Rot. Bonds16

About 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline

3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline (PubChem CID 156560184) has the molecular formula C46H60ClN5O2 and a molecular weight of 750.47 g/mol. Its IUPAC name is 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline
PubChem CID156560184
Molecular FormulaC46H60ClN5O2
Molecular Weight750.47 g/mol
Exact Mass749.44
IUPAC Name3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(NCc2cc(OC)c(CN(C)CC3CCCCC3)cc2C)cccc1-c1cccc(-c2ccc(CNCC3CCC(C)(C)N3)c(OC)c2)c1Cl
InChIInChI=1S/C46H60ClN5O2/c1-31-22-36(30-52(4)29-32-12-8-7-9-13-32)44(54-6)24-35(31)27-50-42-17-11-15-39(41(42)25-48)40-16-10-14-38(45(40)47)33-18-19-34(43(23-33)53-5)26-49-28-37-20-21-46(2,3)51-37/h10-11,14-19,22-25,32,37,48-51H,7-9,12-13,20-21,26-30H2,1-6H3/b48-25+
InChIKeyIFZGWRYWOLMPHF-BJJUFRAWSA-N
XLogP10.24
TPSA81.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.47
LogP ≤ 510.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline?
The IUPAC name of 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline (CID 156560184) is 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline.
What is the SMILES notation for 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline?
The canonical SMILES for 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline is [H]/N=C/c1c(NCc2cc(OC)c(CN(C)CC3CCCCC3)cc2C)cccc1-c1cccc(-c2ccc(CNCC3CCC(C)(C)N3)c(OC)c2)c1Cl.
What is the InChIKey of 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline?
The InChIKey is IFZGWRYWOLMPHF-BJJUFRAWSA-N. The full InChI is InChI=1S/C46H60ClN5O2/c1-31-22-36(30-52(4)29-32-12-8-7-9-13-32)44(54-6)24-35(31)27-50-42-17-11-15-39(41(42)25-48)40-16-10-14-38(45(40)47)33-18-19-34(43(23-33)53-5)26-49-28-37-20-21-46(2,3)51-37/h10-11,14-19,22-25,32,37,48-51H,7-9,12-13,20-21,26-30H2,1-6H3/b48-25+.
What are the key properties of 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline?
3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline has a molecular weight of 750.47 g/mol, XLogP of 10.24, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-5-methoxy-2-methylphenyl]methyl]-2-methanimidoylaniline is sourced from PubChem (CID 156560184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).