[6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C21H26ClN3O — CID 87799063

IUPAC[6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCC(C)(C)NCc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)n1
InChIInChI=1S/C21H26ClN3O/c1-21(2,3)23-14-16-11-12-17(19(22)24-16)20(26)25-13-7-6-9-15-8-4-5-10-18(15)25/h4-5,8,10-12,23H,6-7,9,13-14H2,1-3H3
InChIKeyANSRUZLUQAEIBU-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.61
Rot. Bonds3

About [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

[6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 87799063) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID87799063
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name[6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCC(C)(C)NCc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)n1
InChIInChI=1S/C21H26ClN3O/c1-21(2,3)23-14-16-11-12-17(19(22)24-16)20(26)25-13-7-6-9-15-8-4-5-10-18(15)25/h4-5,8,10-12,23H,6-7,9,13-14H2,1-3H3
InChIKeyANSRUZLUQAEIBU-UHFFFAOYSA-N
XLogP4.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone 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

2-(tert-butylamino)-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 78928291
(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 103893098
(4-chloro-3-pyridinyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 81226103
[2-(tert-butylamino)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109262976
3,4-dihydro-2H-quinolin-1-yl-[6-(ethylamino)-3-pyridinyl]methanone
CID 62172128
3,4-dihydro-2H-quinolin-1-yl-[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109303958
N-tert-butyl-6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carboxamide
CID 109099143
1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
CID 25181104
3,4-dihydro-2H-quinolin-1-yl-[6-(ethylamino)pyridazin-3-yl]methanone
CID 62172479
3,4-dihydro-2H-quinolin-1-yl-[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methanone
CID 109369586
[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109309749
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292

Frequently Asked Questions

What is the IUPAC name of [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 87799063) is [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is CC(C)(C)NCc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)n1.
What is the InChIKey of [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is ANSRUZLUQAEIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-21(2,3)23-14-16-11-12-17(19(22)24-16)20(26)25-13-7-6-9-15-8-4-5-10-18(15)25/h4-5,8,10-12,23H,6-7,9,13-14H2,1-3H3.
What are the key properties of [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
[6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 371.91 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 87799063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).