3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid

C24H30N2O3 — CID 167809401

IUPAC3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
SMILESCCN(Cc1ccc(C(=O)N2CCc3ccc(C(=O)O)cc3CC2)cc1)C(C)C
InChIInChI=1S/C24H30N2O3/c1-4-25(17(2)3)16-18-5-7-20(8-6-18)23(27)26-13-11-19-9-10-22(24(28)29)15-21(19)12-14-26/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,28,29)
InChIKeyPQWNFHGRURGUJG-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.86
Rot. Bonds6

About 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid

3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid (PubChem CID 167809401) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
PubChem CID167809401
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
SMILESCCN(Cc1ccc(C(=O)N2CCc3ccc(C(=O)O)cc3CC2)cc1)C(C)C
InChIInChI=1S/C24H30N2O3/c1-4-25(17(2)3)16-18-5-7-20(8-6-18)23(27)26-13-11-19-9-10-22(24(28)29)15-21(19)12-14-26/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,28,29)
InChIKeyPQWNFHGRURGUJG-UHFFFAOYSA-N
XLogP3.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid with MolForge

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Related Compounds

[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023199
[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone
CID 126834637
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
CID 86938735
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 119353542
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 167850286
phenyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 84543270
4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 63573634
N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazine-1-carboxamide
CID 38724077
[4-[[ethyl-[1-(3-methoxyphenyl)ethyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 87016926
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 122034478

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The IUPAC name of 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid (CID 167809401) is 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid.
What is the SMILES notation for 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The canonical SMILES for 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid is CCN(Cc1ccc(C(=O)N2CCc3ccc(C(=O)O)cc3CC2)cc1)C(C)C.
What is the InChIKey of 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The InChIKey is PQWNFHGRURGUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-4-25(17(2)3)16-18-5-7-20(8-6-18)23(27)26-13-11-19-9-10-22(24(28)29)15-21(19)12-14-26/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid is sourced from PubChem (CID 167809401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).