N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide

C27H26N2O3 — CID 3364599

IUPACN-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCCN(CC)Cc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-3-29(4-2)18-19-12-14-23(15-13-19)28-26(30)22-10-7-9-20(16-22)24-17-21-8-5-6-11-25(21)32-27(24)31/h5-17H,3-4,18H2,1-2H3,(H,28,30)
InChIKeyDCZFDMRAJOYDLR-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.55
Rot. Bonds7

About N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide

N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 3364599) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID3364599
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC NameN-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCCN(CC)Cc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-3-29(4-2)18-19-12-14-23(15-13-19)28-26(30)22-10-7-9-20(16-22)24-17-21-8-5-6-11-25(21)32-27(24)31/h5-17H,3-4,18H2,1-2H3,(H,28,30)
InChIKeyDCZFDMRAJOYDLR-UHFFFAOYSA-N
XLogP5.55
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 17050042
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3996656
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
CID 2003866
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 28675598

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide (CID 3364599) is N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide is CCN(CC)Cc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1.
What is the InChIKey of N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is DCZFDMRAJOYDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-3-29(4-2)18-19-12-14-23(15-13-19)28-26(30)22-10-7-9-20(16-22)24-17-21-8-5-6-11-25(21)32-27(24)31/h5-17H,3-4,18H2,1-2H3,(H,28,30).
What are the key properties of N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 426.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3364599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).