N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide

C28H28N2O4 — CID 17465642

IUPACN-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)NCc4ccccc4CN(C)C)cc3)ccc12
InChIInChI=1S/C28H28N2O4/c1-19-14-27(31)34-26-15-24(12-13-25(19)26)33-18-20-8-10-21(11-9-20)28(32)29-16-22-6-4-5-7-23(22)17-30(2)3/h4-15H,16-18H2,1-3H3,(H,29,32)
InChIKeyLKMXCPKCKAVVKX-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.67
Rot. Bonds8

About N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide (PubChem CID 17465642) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide.

Molecular Properties

Compound NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
PubChem CID17465642
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)NCc4ccccc4CN(C)C)cc3)ccc12
InChIInChI=1S/C28H28N2O4/c1-19-14-27(31)34-26-15-24(12-13-25(19)26)33-18-20-8-10-21(11-9-20)28(32)29-16-22-6-4-5-7-23(22)17-30(2)3/h4-15H,16-18H2,1-3H3,(H,29,32)
InChIKeyLKMXCPKCKAVVKX-UHFFFAOYSA-N
XLogP4.67
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 7946928
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
CID 122180434
N-methyl-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(thiophen-3-ylmethyl)benzamide
CID 27742540
N'-[2-(2-fluorophenoxy)acetyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzohydrazide
CID 2568378
N'-[2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzohydrazide
CID 43003010
[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 45352154
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2095409
N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 16551304
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 16503659

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide (CID 17465642) is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide.
What is the SMILES notation for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The canonical SMILES for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide is Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCc4ccccc4CN(C)C)cc3)ccc12.
What is the InChIKey of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The InChIKey is LKMXCPKCKAVVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-19-14-27(31)34-26-15-24(12-13-25(19)26)33-18-20-8-10-21(11-9-20)28(32)29-16-22-6-4-5-7-23(22)17-30(2)3/h4-15H,16-18H2,1-3H3,(H,29,32).
What are the key properties of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide has a molecular weight of 456.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide is sourced from PubChem (CID 17465642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).