(2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine

C15H27N3 — CID 126686884

IUPAC(2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine
SMILES[H]/N=C/C(C)C/C(C(=C)[C@H](C=C)NCC)=C(\C)NC
InChIInChI=1S/C15H27N3/c1-7-15(18-8-2)12(4)14(13(5)17-6)9-11(3)10-16/h7,10-11,15-18H,1,4,8-9H2,2-3,5-6H3/b14-13-,16-10+/t11?,15-/m0/s1
InChIKeyCLHZISCCMVNGHI-PGPUXPTOSA-N
MW249.40 g/mol
LogP2.88
Rot. Bonds9

About (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine

(2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine (PubChem CID 126686884) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine.

Molecular Properties

Compound Name(2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine
PubChem CID126686884
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name(2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine
SMILES[H]/N=C/C(C)C/C(C(=C)[C@H](C=C)NCC)=C(\C)NC
InChIInChI=1S/C15H27N3/c1-7-15(18-8-2)12(4)14(13(5)17-6)9-11(3)10-16/h7,10-11,15-18H,1,4,8-9H2,2-3,5-6H3/b14-13-,16-10+/t11?,15-/m0/s1
InChIKeyCLHZISCCMVNGHI-PGPUXPTOSA-N
XLogP2.88
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine?
The IUPAC name of (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine (CID 126686884) is (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine.
What is the SMILES notation for (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine?
The canonical SMILES for (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine is [H]/N=C/C(C)C/C(C(=C)[C@H](C=C)NCC)=C(\C)NC.
What is the InChIKey of (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine?
The InChIKey is CLHZISCCMVNGHI-PGPUXPTOSA-N. The full InChI is InChI=1S/C15H27N3/c1-7-15(18-8-2)12(4)14(13(5)17-6)9-11(3)10-16/h7,10-11,15-18H,1,4,8-9H2,2-3,5-6H3/b14-13-,16-10+/t11?,15-/m0/s1.
What are the key properties of (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine?
(2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine has a molecular weight of 249.40 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-5-N-ethyl-3-(3-imino-2-methylpropyl)-2-N-methyl-4-methylidenehepta-2,6-diene-2,5-diamine is sourced from PubChem (CID 126686884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).