2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide

C32H25ClN4O3 — CID 127029363

IUPAC2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1ccc(Cl)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccc2ccccc2c1
InChIInChI=1S/C32H25ClN4O3/c33-25-15-13-22(14-16-25)26(20-27(38)24-12-11-21-7-1-2-8-23(21)19-24)30(31(39)36-28-9-3-5-17-34-28)32(40)37-29-10-4-6-18-35-29/h1-19,26,30H,20H2,(H,34,36,39)(H,35,37,40)
InChIKeyLQJZMQPCCQUPMV-UHFFFAOYSA-N
MW549.03 g/mol
LogP6.53
Rot. Bonds9

About 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide

2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide (PubChem CID 127029363) has the molecular formula C32H25ClN4O3 and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide
PubChem CID127029363
Molecular FormulaC32H25ClN4O3
Molecular Weight549.03 g/mol
Exact Mass548.16
IUPAC Name2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1ccc(Cl)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccc2ccccc2c1
InChIInChI=1S/C32H25ClN4O3/c33-25-15-13-22(14-16-25)26(20-27(38)24-12-11-21-7-1-2-8-23(21)19-24)30(31(39)36-28-9-3-5-17-34-28)32(40)37-29-10-4-6-18-35-29/h1-19,26,30H,20H2,(H,34,36,39)(H,35,37,40)
InChIKeyLQJZMQPCCQUPMV-UHFFFAOYSA-N
XLogP6.53
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide (CID 127029363) is 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide is O=C(CC(c1ccc(Cl)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide?
The InChIKey is LQJZMQPCCQUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O3/c33-25-15-13-22(14-16-25)26(20-27(38)24-12-11-21-7-1-2-8-23(21)19-24)30(31(39)36-28-9-3-5-17-34-28)32(40)37-29-10-4-6-18-35-29/h1-19,26,30H,20H2,(H,34,36,39)(H,35,37,40).
What are the key properties of 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide?
2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide has a molecular weight of 549.03 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-naphthalen-2-yl-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide is sourced from PubChem (CID 127029363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).