2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one

C20H21Cl2N3O2 — CID 66615397

IUPAC2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one
SMILESCO[C@@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C20H21Cl2N3O2/c1-27-14(11-23-10-13-6-7-16(21)17(22)8-13)12-24-20-9-19(26)15-4-2-3-5-18(15)25-20/h2-9,14,23H,10-12H2,1H3,(H2,24,25,26)/t14-/m0/s1
InChIKeyXGGXACSDTFCKOL-AWEZNQCLSA-N
MW406.31 g/mol
LogP4.05
Rot. Bonds8

About 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one

2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one (PubChem CID 66615397) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one
PubChem CID66615397
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one
SMILESCO[C@@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C20H21Cl2N3O2/c1-27-14(11-23-10-13-6-7-16(21)17(22)8-13)12-24-20-9-19(26)15-4-2-3-5-18(15)25-20/h2-9,14,23H,10-12H2,1H3,(H2,24,25,26)/t14-/m0/s1
InChIKeyXGGXACSDTFCKOL-AWEZNQCLSA-N
XLogP4.05
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one?
The IUPAC name of 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one (CID 66615397) is 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one?
The canonical SMILES for 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one is CO[C@@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one?
The InChIKey is XGGXACSDTFCKOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-27-14(11-23-10-13-6-7-16(21)17(22)8-13)12-24-20-9-19(26)15-4-2-3-5-18(15)25-20/h2-9,14,23H,10-12H2,1H3,(H2,24,25,26)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one?
2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one has a molecular weight of 406.31 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-methoxypropyl]amino]-1H-quinolin-4-one is sourced from PubChem (CID 66615397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).