N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide

C29H29NO4 — CID 42785964

IUPACN-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccccc2)Cc2coc3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C29H29NO4/c1-3-4-16-33-25-13-11-23(12-14-25)29(32)30(18-22-8-6-5-7-9-22)19-24-20-34-27-15-10-21(2)17-26(27)28(24)31/h5-15,17,20H,3-4,16,18-19H2,1-2H3
InChIKeyOEPPTMIOAVRVII-UHFFFAOYSA-N
MW455.55 g/mol
LogP6.12
Rot. Bonds9

About N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide

N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide (PubChem CID 42785964) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
PubChem CID42785964
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC NameN-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccccc2)Cc2coc3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C29H29NO4/c1-3-4-16-33-25-13-11-23(12-14-25)29(32)30(18-22-8-6-5-7-9-22)19-24-20-34-27-15-10-21(2)17-26(27)28(24)31/h5-15,17,20H,3-4,16,18-19H2,1-2H3
InChIKeyOEPPTMIOAVRVII-UHFFFAOYSA-N
XLogP6.12
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-fluoro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044638
N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044642
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
N-benzyl-2-methyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785956
N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044640
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)pentanamide
CID 5044714
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-butylbenzamide
CID 4150092
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide
CID 5081173
ethyl 2-[[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]carbamoyl]amino]acetate
CID 3925779
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4052081
ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 4064065
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide
CID 42786276

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The IUPAC name of N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide (CID 42785964) is N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide is CCCCOc1ccc(C(=O)N(Cc2ccccc2)Cc2coc3ccc(C)cc3c2=O)cc1.
What is the InChIKey of N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The InChIKey is OEPPTMIOAVRVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-3-4-16-33-25-13-11-23(12-14-25)29(32)30(18-22-8-6-5-7-9-22)19-24-20-34-27-15-10-21(2)17-26(27)28(24)31/h5-15,17,20H,3-4,16,18-19H2,1-2H3.
What are the key properties of N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide has a molecular weight of 455.55 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide is sourced from PubChem (CID 42785964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).