N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid

C27H32ClN3O4 — CID 3042229

IUPACN-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid
SMILESCC1CN(CCCN(c2ccncc2)c2cccc(Cl)c2)CC(C)O1.O=C(O)c1ccccc1O
InChIInChI=1S/C20H26ClN3O.C7H6O3/c1-16-14-23(15-17(2)25-16)11-4-12-24(19-7-9-22-10-8-19)20-6-3-5-18(21)13-20;8-6-4-2-1-3-5(6)7(9)10/h3,5-10,13,16-17H,4,11-12,14-15H2,1-2H3;1-4,8H,(H,9,10)
InChIKeyYZLQSMMAZDVHPH-UHFFFAOYSA-N
MW498.02 g/mol
LogP5.46
Rot. Bonds7

About N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid

N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid (PubChem CID 3042229) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid
PubChem CID3042229
Molecular FormulaC27H32ClN3O4
Molecular Weight498.02 g/mol
Exact Mass497.21
IUPAC NameN-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid
SMILESCC1CN(CCCN(c2ccncc2)c2cccc(Cl)c2)CC(C)O1.O=C(O)c1ccccc1O
InChIInChI=1S/C20H26ClN3O.C7H6O3/c1-16-14-23(15-17(2)25-16)11-4-12-24(19-7-9-22-10-8-19)20-6-3-5-18(21)13-20;8-6-4-2-1-3-5(6)7(9)10/h3,5-10,13,16-17H,4,11-12,14-15H2,1-2H3;1-4,8H,(H,9,10)
InChIKeyYZLQSMMAZDVHPH-UHFFFAOYSA-N
XLogP5.46
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.02
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid?
The IUPAC name of N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid (CID 3042229) is N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid.
What is the SMILES notation for N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid?
The canonical SMILES for N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid is CC1CN(CCCN(c2ccncc2)c2cccc(Cl)c2)CC(C)O1.O=C(O)c1ccccc1O.
What is the InChIKey of N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid?
The InChIKey is YZLQSMMAZDVHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O.C7H6O3/c1-16-14-23(15-17(2)25-16)11-4-12-24(19-7-9-22-10-8-19)20-6-3-5-18(21)13-20;8-6-4-2-1-3-5(6)7(9)10/h3,5-10,13,16-17H,4,11-12,14-15H2,1-2H3;1-4,8H,(H,9,10).
What are the key properties of N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid?
N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid has a molecular weight of 498.02 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]pyridin-4-amine;2-hydroxybenzoic acid is sourced from PubChem (CID 3042229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).