N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide

C28H28N2O4 — CID 30343461

IUPACN-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
SMILESCOc1c(C)cccc1C(=O)N(CCCNc1cc(=O)oc2ccccc12)Cc1ccccc1
InChIInChI=1S/C28H28N2O4/c1-20-10-8-14-23(27(20)33-2)28(32)30(19-21-11-4-3-5-12-21)17-9-16-29-24-18-26(31)34-25-15-7-6-13-22(24)25/h3-8,10-15,18,29H,9,16-17,19H2,1-2H3
InChIKeyGESUSSXATHDIHH-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.25
Rot. Bonds9

About N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide

N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide (PubChem CID 30343461) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
PubChem CID30343461
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC NameN-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
SMILESCOc1c(C)cccc1C(=O)N(CCCNc1cc(=O)oc2ccccc12)Cc1ccccc1
InChIInChI=1S/C28H28N2O4/c1-20-10-8-14-23(27(20)33-2)28(32)30(19-21-11-4-3-5-12-21)17-9-16-29-24-18-26(31)34-25-15-7-6-13-22(24)25/h3-8,10-15,18,29H,9,16-17,19H2,1-2H3
InChIKeyGESUSSXATHDIHH-UHFFFAOYSA-N
XLogP5.25
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]hexanamide
CID 30343425
N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
CID 30343232
N-benzyl-2-(4-fluorophenoxy)-N-[3-[(2-oxochromen-4-yl)amino]propyl]acetamide
CID 30343292
N-benzyl-2-(2-nitrophenoxy)-N-[3-[(2-oxochromen-4-yl)amino]propyl]acetamide
CID 30343311
N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]-4-propan-2-ylbenzamide
CID 30342817
N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]hexanamide
CID 30343075
N,4-dimethyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]pentanamide
CID 30343078
4-(2-aminoethylamino)chromen-2-one
CID 119085544
N,N-diethyl-2-methoxy-3-methylbenzamide
CID 12902424
5-amino-N-benzyl-N-(4-methoxybutyl)-2-methylbenzamide
CID 120626022
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107027966

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide?
The IUPAC name of N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide (CID 30343461) is N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide.
What is the SMILES notation for N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide?
The canonical SMILES for N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide is COc1c(C)cccc1C(=O)N(CCCNc1cc(=O)oc2ccccc12)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide?
The InChIKey is GESUSSXATHDIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-20-10-8-14-23(27(20)33-2)28(32)30(19-21-11-4-3-5-12-21)17-9-16-29-24-18-26(31)34-25-15-7-6-13-22(24)25/h3-8,10-15,18,29H,9,16-17,19H2,1-2H3.
What are the key properties of N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide?
N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide has a molecular weight of 456.54 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide is sourced from PubChem (CID 30343461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).