N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine

C27H28ClFN4 — CID 44532470

IUPACN'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1cccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)c1
InChIInChI=1S/C27H28ClFN4/c1-32(2)13-14-33(3)18-19-5-4-6-20(15-19)21-7-9-23-25(11-12-30-27(23)16-21)31-26-10-8-22(29)17-24(26)28/h4-12,15-17H,13-14,18H2,1-3H3,(H,30,31)
InChIKeyRXNZKWDNHJATPV-UHFFFAOYSA-N
MW463.00 g/mol
LogP6.43
Rot. Bonds8

About N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 44532470) has the molecular formula C27H28ClFN4 and a molecular weight of 463.00 g/mol. Its IUPAC name is N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID44532470
Molecular FormulaC27H28ClFN4
Molecular Weight463.00 g/mol
Exact Mass462.20
IUPAC NameN'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1cccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)c1
InChIInChI=1S/C27H28ClFN4/c1-32(2)13-14-33(3)18-19-5-4-6-20(15-19)21-7-9-23-25(11-12-30-27(23)16-21)31-26-10-8-22(29)17-24(26)28/h4-12,15-17H,13-14,18H2,1-3H3,(H,30,31)
InChIKeyRXNZKWDNHJATPV-UHFFFAOYSA-N
XLogP6.43
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 44532470) is N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)Cc1cccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)c1.
What is the InChIKey of N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is RXNZKWDNHJATPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4/c1-32(2)13-14-33(3)18-19-5-4-6-20(15-19)21-7-9-23-25(11-12-30-27(23)16-21)31-26-10-8-22(29)17-24(26)28/h4-12,15-17H,13-14,18H2,1-3H3,(H,30,31).
What are the key properties of N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 463.00 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 44532470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).