2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one

C25H23Cl2N3O — CID 44533441

IUPAC2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNC(c2ccccc2)c2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C25H23Cl2N3O/c26-20-12-11-18(15-21(20)27)25(17-7-2-1-3-8-17)29-14-6-13-28-24-16-23(31)19-9-4-5-10-22(19)30-24/h1-5,7-12,15-16,25,29H,6,13-14H2,(H2,28,30,31)
InChIKeyLZWLRNCRJRUWNB-UHFFFAOYSA-N
MW452.39 g/mol
LogP6.02
Rot. Bonds8

About 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one

2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one (PubChem CID 44533441) has the molecular formula C25H23Cl2N3O and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one
PubChem CID44533441
Molecular FormulaC25H23Cl2N3O
Molecular Weight452.39 g/mol
Exact Mass451.12
IUPAC Name2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNC(c2ccccc2)c2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C25H23Cl2N3O/c26-20-12-11-18(15-21(20)27)25(17-7-2-1-3-8-17)29-14-6-13-28-24-16-23(31)19-9-4-5-10-22(19)30-24/h1-5,7-12,15-16,25,29H,6,13-14H2,(H2,28,30,31)
InChIKeyLZWLRNCRJRUWNB-UHFFFAOYSA-N
XLogP6.02
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one (CID 44533441) is 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one is O=c1cc(NCCCNC(c2ccccc2)c2ccc(Cl)c(Cl)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one?
The InChIKey is LZWLRNCRJRUWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O/c26-20-12-11-18(15-21(20)27)25(17-7-2-1-3-8-17)29-14-6-13-28-24-16-23(31)19-9-4-5-10-22(19)30-24/h1-5,7-12,15-16,25,29H,6,13-14H2,(H2,28,30,31).
What are the key properties of 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one?
2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one has a molecular weight of 452.39 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3,4-dichlorophenyl)-phenylmethyl]amino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44533441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).