3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C21H25ClN2O2 — CID 57044115

IUPAC3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCOc1cc(C)c(C(N)CC(=O)N2CC(C)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H25ClN2O2/c1-13-8-15-6-4-5-7-19(15)24(12-13)20(25)11-18(23)21-14(2)9-16(26-3)10-17(21)22/h4-7,9-10,13,18H,8,11-12,23H2,1-3H3
InChIKeyZPSNBISDRYRQTC-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.27
Rot. Bonds4

About 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one

3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 57044115) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID57044115
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCOc1cc(C)c(C(N)CC(=O)N2CC(C)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H25ClN2O2/c1-13-8-15-6-4-5-7-19(15)24(12-13)20(25)11-18(23)21-14(2)9-16(26-3)10-17(21)22/h4-7,9-10,13,18H,8,11-12,23H2,1-3H3
InChIKeyZPSNBISDRYRQTC-UHFFFAOYSA-N
XLogP4.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 57044115) is 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one is COc1cc(C)c(C(N)CC(=O)N2CC(C)Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is ZPSNBISDRYRQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-13-8-15-6-4-5-7-19(15)24(12-13)20(25)11-18(23)21-14(2)9-16(26-3)10-17(21)22/h4-7,9-10,13,18H,8,11-12,23H2,1-3H3.
What are the key properties of 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 372.90 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 57044115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).