N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane

C21H42N4 — CID 143221297

IUPACN-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane
SMILESCCC.CCC.[H]/N=C1\C=CC(CNC2CCN(CCC)CC2)=CC1N
InChIInChI=1S/C15H26N4.2C3H8/c1-2-7-19-8-5-13(6-9-19)18-11-12-3-4-14(16)15(17)10-12;2*1-3-2/h3-4,10,13,15-16,18H,2,5-9,11,17H2,1H3;2*3H2,1-2H3/b16-14+;;
InChIKeySSJDSAHCYUEZDY-UPONXUSQSA-N
MW350.60 g/mol
LogP4.13
Rot. Bonds5

About N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane

N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane (PubChem CID 143221297) has the molecular formula C21H42N4 and a molecular weight of 350.60 g/mol. Its IUPAC name is N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane.

Molecular Properties

Compound NameN-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane
PubChem CID143221297
Molecular FormulaC21H42N4
Molecular Weight350.60 g/mol
Exact Mass350.34
IUPAC NameN-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane
SMILESCCC.CCC.[H]/N=C1\C=CC(CNC2CCN(CCC)CC2)=CC1N
InChIInChI=1S/C15H26N4.2C3H8/c1-2-7-19-8-5-13(6-9-19)18-11-12-3-4-14(16)15(17)10-12;2*1-3-2/h3-4,10,13,15-16,18H,2,5-9,11,17H2,1H3;2*3H2,1-2H3/b16-14+;;
InChIKeySSJDSAHCYUEZDY-UPONXUSQSA-N
XLogP4.13
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro-1h-pyrido[4,3-b]indole
CID 56981217
N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
CID 129280133
8-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole
CID 68519754
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-2,3-dihydropyridin-2-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085531
N-methyl-1-[(5-methylidenecyclohexa-1,3-dien-1-yl)methyl]piperidin-4-amine
CID 90137191
1-[(3E,4E)-3-(2-cyclohexa-1,5-dien-1-yl-2-ethenyliminoethylidene)hepta-4,6-dien-2-yl]-N,N-diethylpiperidin-4-amine
CID 117611664
2,3,4,4a-tetrahydro-1H-cyclopenta[b][1,6]naphthyridine
CID 118561762
1-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylpiperidin-4-amine
CID 118873050
N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine
CID 123432257
N-[(3-ethyl-6-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine
CID 123994299
N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
CID 129280131
1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine
CID 139420046

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane?
The IUPAC name of N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane (CID 143221297) is N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane.
What is the SMILES notation for N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane?
The canonical SMILES for N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane is CCC.CCC.[H]/N=C1\C=CC(CNC2CCN(CCC)CC2)=CC1N.
What is the InChIKey of N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane?
The InChIKey is SSJDSAHCYUEZDY-UPONXUSQSA-N. The full InChI is InChI=1S/C15H26N4.2C3H8/c1-2-7-19-8-5-13(6-9-19)18-11-12-3-4-14(16)15(17)10-12;2*1-3-2/h3-4,10,13,15-16,18H,2,5-9,11,17H2,1H3;2*3H2,1-2H3/b16-14+;;.
What are the key properties of N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane?
N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane has a molecular weight of 350.60 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-iminocyclohexa-1,5-dien-1-yl)methyl]-1-propylpiperidin-4-amine;propane is sourced from PubChem (CID 143221297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).