[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone

C18H24N2O — CID 81460594

IUPAC[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCCCC2C)cc1C#CCN
InChIInChI=1S/C18H24N2O/c1-14-9-10-17(13-16(14)8-6-11-19)18(21)20-12-5-3-4-7-15(20)2/h9-10,13,15H,3-5,7,11-12,19H2,1-2H3
InChIKeyARRKIRBDOVOMHU-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.71
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone (PubChem CID 81460594) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
PubChem CID81460594
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCCCC2C)cc1C#CCN
InChIInChI=1S/C18H24N2O/c1-14-9-10-17(13-16(14)8-6-11-19)18(21)20-12-5-3-4-7-15(20)2/h9-10,13,15H,3-5,7,11-12,19H2,1-2H3
InChIKeyARRKIRBDOVOMHU-UHFFFAOYSA-N
XLogP2.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-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

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 81458683
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
CID 81476214
2-amino-N-[2-methyl-4-(2-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 119305940
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81459777
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871
4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
CID 81460455
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 81476762
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone (CID 81460594) is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone is Cc1ccc(C(=O)N2CCCCCC2C)cc1C#CCN.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone?
The InChIKey is ARRKIRBDOVOMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-14-9-10-17(13-16(14)8-6-11-19)18(21)20-12-5-3-4-7-15(20)2/h9-10,13,15H,3-5,7,11-12,19H2,1-2H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone has a molecular weight of 284.40 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone is sourced from PubChem (CID 81460594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).