[7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate

C23H28N2O3 — CID 146200094

IUPAC[7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCN2
InChIInChI=1S/C23H28N2O3/c1-15(26)28-21-14-19-17(7-5-6-12-24-19)13-20(21)25-22(27)16-8-10-18(11-9-16)23(2,3)4/h8-11,13-14,24H,5-7,12H2,1-4H3,(H,25,27)
InChIKeyDXTBGDYDKLSSLV-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.91
Rot. Bonds3

About [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate

[7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate (PubChem CID 146200094) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate.

Molecular Properties

Compound Name[7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate
PubChem CID146200094
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCN2
InChIInChI=1S/C23H28N2O3/c1-15(26)28-21-14-19-17(7-5-6-12-24-19)13-20(21)25-22(27)16-8-10-18(11-9-16)23(2,3)4/h8-11,13-14,24H,5-7,12H2,1-4H3,(H,25,27)
InChIKeyDXTBGDYDKLSSLV-UHFFFAOYSA-N
XLogP4.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(8-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)benzamide
CID 146200111
4-(1-hydroxycyclobutyl)-N-(8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)benzamide
CID 146200157
4-tert-butyl-N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 1122084
3-(4-tert-butylphenyl)-N-(8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)propanamide
CID 146200144
4-tert-butyl-N-(3-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 164614809
N-(2-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 43325547
8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane
CID 176701513
7-tert-butyl-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 82159104
4-tert-butyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
CID 140896281
4-tert-butyl-N-(1,2,3,4-tetrahydropyridin-5-yl)benzamide
CID 141047847
N-(2-phenoxyphenyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 166234926
N-(2-iodophenyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 43325719

Frequently Asked Questions

What is the IUPAC name of [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate?
The IUPAC name of [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate (CID 146200094) is [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate.
What is the SMILES notation for [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate?
The canonical SMILES for [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate is CC(=O)Oc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCN2.
What is the InChIKey of [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate?
The InChIKey is DXTBGDYDKLSSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(26)28-21-14-19-17(7-5-6-12-24-19)13-20(21)25-22(27)16-8-10-18(11-9-16)23(2,3)4/h8-11,13-14,24H,5-7,12H2,1-4H3,(H,25,27).
What are the key properties of [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate?
[7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate has a molecular weight of 380.49 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-tert-butylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl] acetate is sourced from PubChem (CID 146200094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).