(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine

C18H28N4 — CID 142085184

IUPAC(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine
SMILESC=C/C(N)=C\C(=N/C)N1CCN(CC2=CCC(C)C=C2)CC1
InChIInChI=1S/C18H28N4/c1-4-17(19)13-18(20-3)22-11-9-21(10-12-22)14-16-7-5-15(2)6-8-16/h4-5,7-8,13,15H,1,6,9-12,14,19H2,2-3H3/b17-13+,20-18+
InChIKeyBOZPFXXZPKVWTN-ITVGRBOHSA-N
MW300.45 g/mol
LogP2.18
Rot. Bonds4

About (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine

(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine (PubChem CID 142085184) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine.

Molecular Properties

Compound Name(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine
PubChem CID142085184
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine
SMILESC=C/C(N)=C\C(=N/C)N1CCN(CC2=CCC(C)C=C2)CC1
InChIInChI=1S/C18H28N4/c1-4-17(19)13-18(20-3)22-11-9-21(10-12-22)14-16-7-5-15(2)6-8-16/h4-5,7-8,13,15H,1,6,9-12,14,19H2,2-3H3/b17-13+,20-18+
InChIKeyBOZPFXXZPKVWTN-ITVGRBOHSA-N
XLogP2.18
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-Methylprop-2-enyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-yl]cyclohexa-1,5-dien-1-amine
CID 89973201
1-(4-Methyl-5,6-dimethylidene-2-pyridinyl)piperazine
CID 123234443
N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
CID 123385845
10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine
CID 123899440
1-[3,4-Dimethylidene-6-(2-methylprop-1-enyl)-2-pyridinyl]piperazine
CID 126720096
N-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]propyl]-5,6-dihydro-3H-isoindol-1-amine
CID 141911172
(Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine
CID 142511432
4-(1-aminoethenyl)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-2,3-dihydropyridin-6-amine;molecular hydrogen
CID 142583556
N,N-dimethyl-1-piperazin-1-yl-8H-cyclohepta[c]pyridin-7-amine
CID 143096898
N-[(5E,6E)-6-ethylidene-2-(piperazin-1-ylmethyl)-5-propylidenepyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 143397811
ethane;3-ethenyl-7-methyl-2-(4-methylpiperazin-1-yl)-6H-cyclohepta[b]pyridine
CID 143957809
N-[2-[[(2Z,4Z)-3-[[(Z,2E)-2-(aminomethylidene)pent-3-enyl]amino]-6-methylocta-2,4-dien-2-yl]-methylamino]ethyl]-N'-[(Z)-1-aminoprop-1-en-2-yl]-N-methylpropanimidamide
CID 144222133

Frequently Asked Questions

What is the IUPAC name of (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine?
The IUPAC name of (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine (CID 142085184) is (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine.
What is the SMILES notation for (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine?
The canonical SMILES for (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine is C=C/C(N)=C\C(=N/C)N1CCN(CC2=CCC(C)C=C2)CC1.
What is the InChIKey of (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine?
The InChIKey is BOZPFXXZPKVWTN-ITVGRBOHSA-N. The full InChI is InChI=1S/C18H28N4/c1-4-17(19)13-18(20-3)22-11-9-21(10-12-22)14-16-7-5-15(2)6-8-16/h4-5,7-8,13,15H,1,6,9-12,14,19H2,2-3H3/b17-13+,20-18+.
What are the key properties of (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine?
(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine has a molecular weight of 300.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine is sourced from PubChem (CID 142085184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).