2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C16H22N2O2 — CID 60993813

IUPAC2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESO=C(O)C1(N2CCCNCC2)CCc2ccccc2C1
InChIInChI=1S/C16H22N2O2/c19-15(20)16(18-10-3-8-17-9-11-18)7-6-13-4-1-2-5-14(13)12-16/h1-2,4-5,17H,3,6-12H2,(H,19,20)
InChIKeyPTBYBLRSBGLWLF-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.29
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 60993813) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID60993813
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESO=C(O)C1(N2CCCNCC2)CCc2ccccc2C1
InChIInChI=1S/C16H22N2O2/c19-15(20)16(18-10-3-8-17-9-11-18)7-6-13-4-1-2-5-14(13)12-16/h1-2,4-5,17H,3,6-12H2,(H,19,20)
InChIKeyPTBYBLRSBGLWLF-UHFFFAOYSA-N
XLogP1.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54895169
2-(1,4-diazepan-1-yl)-1,3-dihydroindene-2-carboxylic acid
CID 60993812
2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 54892289
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
[2-(1,4-diazepan-1-yl)-1,3-dihydroinden-2-yl]methanol
CID 61048443
N-(2-phenylethyl)-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 69207344
7-methoxy-2-piperidin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115511065
N-[(4-bromophenyl)methyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
CID 23147777
N-[(4-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 141108971
4-piperidin-1-ylpiperidine-4-carboxylic acid
CID 22185355
N-[(3,5-dibromophenyl)methyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
CID 23147747
N-[(2-bromophenyl)methyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 69207371

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 60993813) is 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is O=C(O)C1(N2CCCNCC2)CCc2ccccc2C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is PTBYBLRSBGLWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-15(20)16(18-10-3-8-17-9-11-18)7-6-13-4-1-2-5-14(13)12-16/h1-2,4-5,17H,3,6-12H2,(H,19,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 60993813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).