N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride

C16H26Cl3N5O — CID 67337955

IUPACN-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NC(=O)c1ccc2c(c1)C(N1CCNCC1)CCC2
InChIInChI=1S/C16H23N5O.3ClH/c17-16(18)20-15(22)12-5-4-11-2-1-3-14(13(11)10-12)21-8-6-19-7-9-21;;;/h4-5,10,14,19H,1-3,6-9H2,(H4,17,18,20,22);3*1H
InChIKeyIMQKOSXMYSLFEN-UHFFFAOYSA-N
MW410.78 g/mol
LogP1.65
Rot. Bonds2

About N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride

N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride (PubChem CID 67337955) has the molecular formula C16H26Cl3N5O and a molecular weight of 410.78 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride
PubChem CID67337955
Molecular FormulaC16H26Cl3N5O
Molecular Weight410.78 g/mol
Exact Mass409.12
IUPAC NameN-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NC(=O)c1ccc2c(c1)C(N1CCNCC1)CCC2
InChIInChI=1S/C16H23N5O.3ClH/c17-16(18)20-15(22)12-5-4-11-2-1-3-14(13(11)10-12)21-8-6-19-7-9-21;;;/h4-5,10,14,19H,1-3,6-9H2,(H4,17,18,20,22);3*1H
InChIKeyIMQKOSXMYSLFEN-UHFFFAOYSA-N
XLogP1.65
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[7-(deuteriomethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine;ethane
CID 91603209
8-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 105470466
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,5-diazocane
CID 62316741
8-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 86154069
1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperazine
CID 54914447
1-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepan-5-one
CID 127649455
N-[1-(4-chlorophenyl)ethyl]-8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 11618461
(8R)-8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 129395359
1-[(1S)-2,3-dihydro-1H-inden-1-yl]piperazine
CID 30634298
4-methyl-N-[8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 91539814
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 19377835
N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
CID 18956213

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride?
The IUPAC name of N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride (CID 67337955) is N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride?
The canonical SMILES for N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride is Cl.Cl.Cl.NC(N)=NC(=O)c1ccc2c(c1)C(N1CCNCC1)CCC2.
What is the InChIKey of N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride?
The InChIKey is IMQKOSXMYSLFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.3ClH/c17-16(18)20-15(22)12-5-4-11-2-1-3-14(13(11)10-12)21-8-6-19-7-9-21;;;/h4-5,10,14,19H,1-3,6-9H2,(H4,17,18,20,22);3*1H.
What are the key properties of N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride?
N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride has a molecular weight of 410.78 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-piperazin-1-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide;trihydrochloride is sourced from PubChem (CID 67337955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).