(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C17H21N3O — CID 61207820

IUPAC(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc3ccccc3cc2N)CC1
InChIInChI=1S/C17H21N3O/c1-19-7-4-8-20(10-9-19)17(21)15-11-13-5-2-3-6-14(13)12-16(15)18/h2-3,5-6,11-12H,4,7-10,18H2,1H3
InChIKeyIUCKRRJTBLIUBN-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.20
Rot. Bonds1

About (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 61207820) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID61207820
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc3ccccc3cc2N)CC1
InChIInChI=1S/C17H21N3O/c1-19-7-4-8-20(10-9-19)17(21)15-11-13-5-2-3-6-14(13)12-16(15)18/h2-3,5-6,11-12H,4,7-10,18H2,1H3
InChIKeyIUCKRRJTBLIUBN-UHFFFAOYSA-N
XLogP2.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 54878519
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
(2-amino-5-piperidin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 23610433
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
1H-indazol-7-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78847170
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
(2-cyclopropylquinolin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78794847
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724

Frequently Asked Questions

What is the IUPAC name of (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 61207820) is (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cc3ccccc3cc2N)CC1.
What is the InChIKey of (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is IUCKRRJTBLIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-19-7-4-8-20(10-9-19)17(21)15-11-13-5-2-3-6-14(13)12-16(15)18/h2-3,5-6,11-12H,4,7-10,18H2,1H3.
What are the key properties of (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 283.38 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 61207820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).