N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 3586298) has the molecular formula C30H35ClN2O5 and a molecular weight of 539.07 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name	N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID	3586298
Molecular Formula	C30H35ClN2O5
Molecular Weight	539.07 g/mol
Exact Mass	538.22
IUPAC Name	N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
SMILES	Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CC3CCCO3)C(=O)C(C)(C)CCl)c(=O)c2c1
InChI	InChI=1S/C30H35ClN2O5/c1-21-11-12-26-25(14-21)28(35)23(19-38-26)16-32(15-22-8-5-4-6-9-22)27(34)18-33(17-24-10-7-13-37-24)29(36)30(2,3)20-31/h4-6,8-9,11-12,14,19,24H,7,10,13,15-18,20H2,1-3H3
InChIKey	LMNYODOLHVXAFX-UHFFFAOYSA-N
XLogP	4.90
TPSA	80.06 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.07
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide (CID 3586298) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CC3CCCO3)C(=O)C(C)(C)CCl)c(=O)c2c1.

What is the InChIKey of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is LMNYODOLHVXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O5/c1-21-11-12-26-25(14-21)28(35)23(19-38-26)16-32(15-22-8-5-4-6-9-22)27(34)18-33(17-24-10-7-13-37-24)29(36)30(2,3)20-31/h4-6,8-9,11-12,14,19,24H,7,10,13,15-18,20H2,1-3H3.

What are the key properties of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 539.07 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 3586298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).