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

C45H58ClN5O2 — CID 167200957

IUPAC3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-3-methoxyphenyl]methyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(NCc2ccc(CN(C)CC3CCCCC3)c(OC)c2)cccc1-c1cccc(-c2ccc(CNCC3CCC(C)(C)N3)c(OC)c2)c1Cl
InChIInChI=1S/C45H58ClN5O2/c1-45(2)22-21-36(50-45)28-48-27-34-20-19-33(24-43(34)53-5)37-13-9-15-39(44(37)46)38-14-10-16-41(40(38)25-47)49-26-32-17-18-35(42(23-32)52-4)30-51(3)29-31-11-7-6-8-12-31/h9-10,13-20,23-25,31,36,47-50H,6-8,11-12,21-22,26-30H2,1-5H3/b47-25+
InChIKeyICEWJTGGFDWDOH-OKAIWCTOSA-N
MW736.45 g/mol
LogP9.93
Rot. Bonds16

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

3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-3-methoxyphenyl]methyl]-2-methanimidoylaniline (PubChem CID 167200957) has the molecular formula C45H58ClN5O2 and a molecular weight of 736.45 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]-3-methoxyphenyl]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]-3-methoxyphenyl]methyl]-2-methanimidoylaniline
PubChem CID167200957
Molecular FormulaC45H58ClN5O2
Molecular Weight736.45 g/mol
Exact Mass735.43
IUPAC Name3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-3-methoxyphenyl]methyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(NCc2ccc(CN(C)CC3CCCCC3)c(OC)c2)cccc1-c1cccc(-c2ccc(CNCC3CCC(C)(C)N3)c(OC)c2)c1Cl
InChIInChI=1S/C45H58ClN5O2/c1-45(2)22-21-36(50-45)28-48-27-34-20-19-33(24-43(34)53-5)37-13-9-15-39(44(37)46)38-14-10-16-41(40(38)25-47)49-26-32-17-18-35(42(23-32)52-4)30-51(3)29-31-11-7-6-8-12-31/h9-10,13-20,23-25,31,36,47-50H,6-8,11-12,21-22,26-30H2,1-5H3/b47-25+
InChIKeyICEWJTGGFDWDOH-OKAIWCTOSA-N
XLogP9.93
TPSA81.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.45
LogP ≤ 59.93
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]-3-methoxyphenyl]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]-3-methoxyphenyl]methyl]-2-methanimidoylaniline (CID 167200957) is 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-3-methoxyphenyl]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]-3-methoxyphenyl]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]-3-methoxyphenyl]methyl]-2-methanimidoylaniline is [H]/N=C/c1c(NCc2ccc(CN(C)CC3CCCCC3)c(OC)c2)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]-3-methoxyphenyl]methyl]-2-methanimidoylaniline?
The InChIKey is ICEWJTGGFDWDOH-OKAIWCTOSA-N. The full InChI is InChI=1S/C45H58ClN5O2/c1-45(2)22-21-36(50-45)28-48-27-34-20-19-33(24-43(34)53-5)37-13-9-15-39(44(37)46)38-14-10-16-41(40(38)25-47)49-26-32-17-18-35(42(23-32)52-4)30-51(3)29-31-11-7-6-8-12-31/h9-10,13-20,23-25,31,36,47-50H,6-8,11-12,21-22,26-30H2,1-5H3/b47-25+.
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]-3-methoxyphenyl]methyl]-2-methanimidoylaniline?
3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]-3-methoxyphenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-3-methoxyphenyl]methyl]-2-methanimidoylaniline has a molecular weight of 736.45 g/mol, XLogP of 9.93, 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]-3-methoxyphenyl]methyl]-2-methanimidoylaniline is sourced from PubChem (CID 167200957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).