N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine

C21H33N5 — CID 138722879

IUPACN'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine
SMILESC=CCn1ccnc1CN(CCCCN)C1CCCC(/C=C\C)=C1N=C
InChIInChI=1S/C21H33N5/c1-4-9-18-10-8-11-19(21(18)23-3)26(15-7-6-12-22)17-20-24-13-16-25(20)14-5-2/h4-5,9,13,16,19H,2-3,6-8,10-12,14-15,17,22H2,1H3/b9-4-
InChIKeyFLGBOQNLFZTESL-WTKPLQERSA-N
MW355.53 g/mol
LogP3.69
Rot. Bonds11

About N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine

N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine (PubChem CID 138722879) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine
PubChem CID138722879
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC NameN'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine
SMILESC=CCn1ccnc1CN(CCCCN)C1CCCC(/C=C\C)=C1N=C
InChIInChI=1S/C21H33N5/c1-4-9-18-10-8-11-19(21(18)23-3)26(15-7-6-12-22)17-20-24-13-16-25(20)14-5-2/h4-5,9,13,16,19H,2-3,6-8,10-12,14-15,17,22H2,1H3/b9-4-
InChIKeyFLGBOQNLFZTESL-WTKPLQERSA-N
XLogP3.69
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine (CID 138722879) is N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine is C=CCn1ccnc1CN(CCCCN)C1CCCC(/C=C\C)=C1N=C.
What is the InChIKey of N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine?
The InChIKey is FLGBOQNLFZTESL-WTKPLQERSA-N. The full InChI is InChI=1S/C21H33N5/c1-4-9-18-10-8-11-19(21(18)23-3)26(15-7-6-12-22)17-20-24-13-16-25(20)14-5-2/h4-5,9,13,16,19H,2-3,6-8,10-12,14-15,17,22H2,1H3/b9-4-.
What are the key properties of N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine?
N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine has a molecular weight of 355.53 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 138722879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).