N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine

C31H31N5O — CID 44532548

IUPACN',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cccc(-c2ccc3c(Nc4ccc(Oc5ccccn5)cc4)ccnc3c2)c1
InChIInChI=1S/C31H31N5O/c1-36(2)19-18-32-22-23-6-5-7-24(20-23)25-9-14-28-29(15-17-33-30(28)21-25)35-26-10-12-27(13-11-26)37-31-8-3-4-16-34-31/h3-17,20-21,32H,18-19,22H2,1-2H3,(H,33,35)
InChIKeyVDCKOJHSWSCVPD-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.48
Rot. Bonds10

About N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 44532548) has the molecular formula C31H31N5O and a molecular weight of 489.62 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine
PubChem CID44532548
Molecular FormulaC31H31N5O
Molecular Weight489.62 g/mol
Exact Mass489.25
IUPAC NameN',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cccc(-c2ccc3c(Nc4ccc(Oc5ccccn5)cc4)ccnc3c2)c1
InChIInChI=1S/C31H31N5O/c1-36(2)19-18-32-22-23-6-5-7-24(20-23)25-9-14-28-29(15-17-33-30(28)21-25)35-26-10-12-27(13-11-26)37-31-8-3-4-16-34-31/h3-17,20-21,32H,18-19,22H2,1-2H3,(H,33,35)
InChIKeyVDCKOJHSWSCVPD-UHFFFAOYSA-N
XLogP6.48
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine (CID 44532548) is N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine is CN(C)CCNCc1cccc(-c2ccc3c(Nc4ccc(Oc5ccccn5)cc4)ccnc3c2)c1.
What is the InChIKey of N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is VDCKOJHSWSCVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O/c1-36(2)19-18-32-22-23-6-5-7-24(20-23)25-9-14-28-29(15-17-33-30(28)21-25)35-26-10-12-27(13-11-26)37-31-8-3-4-16-34-31/h3-17,20-21,32H,18-19,22H2,1-2H3,(H,33,35).
What are the key properties of N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 489.62 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[3-[4-(4-pyridin-2-yloxyanilino)quinolin-7-yl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 44532548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).