2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide

C30H33N3O4 — CID 19607789

IUPAC2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESCCN(CC)C(=O)COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C30H33N3O4/c1-3-32(4-2)28(34)21-37-27-15-8-6-13-25(27)29(35)31-24-18-16-23(17-19-24)30(36)33-20-10-9-12-22-11-5-7-14-26(22)33/h5-8,11,13-19H,3-4,9-10,12,20-21H2,1-2H3,(H,31,35)
InChIKeyCKOXZJFMVMGDCQ-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.17
Rot. Bonds8

About 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide

2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (PubChem CID 19607789) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
PubChem CID19607789
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESCCN(CC)C(=O)COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C30H33N3O4/c1-3-32(4-2)28(34)21-37-27-15-8-6-13-25(27)29(35)31-24-18-16-23(17-19-24)30(36)33-20-10-9-12-22-11-5-7-14-26(22)33/h5-8,11,13-19H,3-4,9-10,12,20-21H2,1-2H3,(H,31,35)
InChIKeyCKOXZJFMVMGDCQ-UHFFFAOYSA-N
XLogP5.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-2-phenoxybenzamide
CID 22405231
2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139709947
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
ethyl N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]carbamate
CID 17463850
2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid
CID 22903534
3-hydroxy-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607809
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 38113651
2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608007
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-oxoethoxy]benzamide
CID 27669306
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (CID 19607789) is 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is CCN(CC)C(=O)COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1.
What is the InChIKey of 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The InChIKey is CKOXZJFMVMGDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-3-32(4-2)28(34)21-37-27-15-8-6-13-25(27)29(35)31-24-18-16-23(17-19-24)30(36)33-20-10-9-12-22-11-5-7-14-26(22)33/h5-8,11,13-19H,3-4,9-10,12,20-21H2,1-2H3,(H,31,35).
What are the key properties of 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide has a molecular weight of 499.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 19607789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).