4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide

C19H34N4 — CID 167460493

IUPAC4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide
SMILESC/C=C\C=C/C(=C\C)C1CC(/N=C(/N)CCCNC)CCCN1
InChIInChI=1S/C19H34N4/c1-4-6-7-10-16(5-2)18-15-17(11-8-14-22-18)23-19(20)12-9-13-21-3/h4-7,10,17-18,21-22H,8-9,11-15H2,1-3H3,(H2,20,23)/b6-4-,10-7-,16-5+
InChIKeyLUMZKBFUGNOEFJ-JREJBNLKSA-N
MW318.51 g/mol
LogP2.93
Rot. Bonds8

About 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide

4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide (PubChem CID 167460493) has the molecular formula C19H34N4 and a molecular weight of 318.51 g/mol. Its IUPAC name is 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide.

Molecular Properties

Compound Name4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide
PubChem CID167460493
Molecular FormulaC19H34N4
Molecular Weight318.51 g/mol
Exact Mass318.28
IUPAC Name4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide
SMILESC/C=C\C=C/C(=C\C)C1CC(/N=C(/N)CCCNC)CCCN1
InChIInChI=1S/C19H34N4/c1-4-6-7-10-16(5-2)18-15-17(11-8-14-22-18)23-19(20)12-9-13-21-3/h4-7,10,17-18,21-22H,8-9,11-15H2,1-3H3,(H2,20,23)/b6-4-,10-7-,16-5+
InChIKeyLUMZKBFUGNOEFJ-JREJBNLKSA-N
XLogP2.93
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide with MolForge

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Related Compounds

4-N-[1-[2-fluoro-4-methyl-3-[1-(2-methylimino-1,3-dihydroazepin-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propyl]-2-N-propylpent-1-ene-2,4-diamine
CID 145570935
8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine
CID 131968993
3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide
CID 142910010

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide?
The IUPAC name of 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide (CID 167460493) is 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide.
What is the SMILES notation for 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide?
The canonical SMILES for 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide is C/C=C\C=C/C(=C\C)C1CC(/N=C(/N)CCCNC)CCCN1.
What is the InChIKey of 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide?
The InChIKey is LUMZKBFUGNOEFJ-JREJBNLKSA-N. The full InChI is InChI=1S/C19H34N4/c1-4-6-7-10-16(5-2)18-15-17(11-8-14-22-18)23-19(20)12-9-13-21-3/h4-7,10,17-18,21-22H,8-9,11-15H2,1-3H3,(H2,20,23)/b6-4-,10-7-,16-5+.
What are the key properties of 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide?
4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide has a molecular weight of 318.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide is sourced from PubChem (CID 167460493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).