(2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane

C20H31N5 — CID 143891200

IUPAC(2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane
SMILESC=C/C(CN(CC)CC1=CCC=CC=C1)=N\c1ccnn1CN.CC
InChIInChI=1S/C18H25N5.C2H6/c1-3-17(21-18-11-12-20-23(18)15-19)14-22(4-2)13-16-9-7-5-6-8-10-16;1-2/h3,5-7,9-12H,1,4,8,13-15,19H2,2H3;1-2H3/b21-17+;
InChIKeyZVZJGJIMMZIAIH-DIRYEVLESA-N
MW341.50 g/mol
LogP3.85
Rot. Bonds8

About (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane

(2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane (PubChem CID 143891200) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane.

Molecular Properties

Compound Name(2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane
PubChem CID143891200
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name(2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane
SMILESC=C/C(CN(CC)CC1=CCC=CC=C1)=N\c1ccnn1CN.CC
InChIInChI=1S/C18H25N5.C2H6/c1-3-17(21-18-11-12-20-23(18)15-19)14-22(4-2)13-16-9-7-5-6-8-10-16;1-2/h3,5-7,9-12H,1,4,8,13-15,19H2,2H3;1-2H3/b21-17+;
InChIKeyZVZJGJIMMZIAIH-DIRYEVLESA-N
XLogP3.85
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-1-(5-aminopyrazol-1-yl)-2,4-dimethylpenta-2,4-dienylidene]tungsten
CID 21337557
1-[(3Z,5Z)-6-amino-5-methylhexa-1,3,5-trien-2-yl]pyrazol-3-amine
CID 89178782
1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine
CID 89179233
1-[(3Z,5Z)-5-(aminomethylidene)hepta-1,3-dien-2-yl]pyrazol-3-amine
CID 89179239
2-[(2Z)-4-methylpenta-2,4-dien-2-yl]pyrazol-3-amine
CID 89250424
1-(5-Methylimino-2-prop-1-enylpent-2-enyl)pyrazole-4,5-diamine
CID 123474685
1-[N-[(E)-5,5-dimethylhex-3-en-3-yl]-C-ethenylcarbonimidoyl]-N-propan-2-ylpyrazol-3-amine
CID 129195825
1-(2-methyl-3H-azepin-6-yl)pyrazol-3-amine
CID 135232660
2-[2-[(Z)-but-2-en-2-yl]iminopropyl]pyrazol-3-amine;ethane
CID 142971522
(3Z,5Z)-5,6-dimethyl-2-methylidene-N-[1-[8-(2-methylprop-2-enyl)-6H-pyrazolo[1,5-a][1,3]diazepin-5-yl]ethenyl]octa-3,5-dien-1-amine;2,2-dimethylpropane;ethene
CID 143345770
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
ethane;(E,4Z)-6-methyl-3-methylidene-N-(2-methylpyrazol-3-yl)hepta-4,6-dien-2-imine
CID 144049875

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane?
The IUPAC name of (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane (CID 143891200) is (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane.
What is the SMILES notation for (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane?
The canonical SMILES for (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane is C=C/C(CN(CC)CC1=CCC=CC=C1)=N\c1ccnn1CN.CC.
What is the InChIKey of (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane?
The InChIKey is ZVZJGJIMMZIAIH-DIRYEVLESA-N. The full InChI is InChI=1S/C18H25N5.C2H6/c1-3-17(21-18-11-12-20-23(18)15-19)14-22(4-2)13-16-9-7-5-6-8-10-16;1-2/h3,5-7,9-12H,1,4,8,13-15,19H2,2H3;1-2H3/b21-17+;.
What are the key properties of (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane?
(2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane has a molecular weight of 341.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane is sourced from PubChem (CID 143891200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).