3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide

C29H29N3O3 — CID 176507451

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C29H29N3O3/c33-27(30-25-12-13-26-24(21-25)11-14-28(34)35-26)15-16-31-17-19-32(20-18-31)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,29H,15-20H2,(H,30,33)
InChIKeyRGSKDQYYCWIBSM-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.53
Rot. Bonds7

About 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide

3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide (PubChem CID 176507451) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide
PubChem CID176507451
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C29H29N3O3/c33-27(30-25-12-13-26-24(21-25)11-14-28(34)35-26)15-16-31-17-19-32(20-18-31)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,29H,15-20H2,(H,30,33)
InChIKeyRGSKDQYYCWIBSM-UHFFFAOYSA-N
XLogP4.53
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide (CID 176507451) is 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide is O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide?
The InChIKey is RGSKDQYYCWIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-27(30-25-12-13-26-24(21-25)11-14-28(34)35-26)15-16-31-17-19-32(20-18-31)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,29H,15-20H2,(H,30,33).
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide has a molecular weight of 467.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide is sourced from PubChem (CID 176507451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).