N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide

C20H36N4 — CID 139547218

IUPACN-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide
SMILESC=CC/C(=N\CCC)N/C(=C\C(=C)C(=C)NCCC)NCCCC
InChIInChI=1S/C20H36N4/c1-7-11-15-23-20(16-17(5)18(6)21-13-9-3)24-19(12-8-2)22-14-10-4/h8,16,21,23H,2,5-7,9-15H2,1,3-4H3,(H,22,24)/b20-16-
InChIKeyIQPJVQFRQOTUBQ-SILNSSARSA-N
MW332.54 g/mol
LogP4.26
Rot. Bonds14

About N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide

N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide (PubChem CID 139547218) has the molecular formula C20H36N4 and a molecular weight of 332.54 g/mol. Its IUPAC name is N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide.

Molecular Properties

Compound NameN-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide
PubChem CID139547218
Molecular FormulaC20H36N4
Molecular Weight332.54 g/mol
Exact Mass332.29
IUPAC NameN-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide
SMILESC=CC/C(=N\CCC)N/C(=C\C(=C)C(=C)NCCC)NCCCC
InChIInChI=1S/C20H36N4/c1-7-11-15-23-20(16-17(5)18(6)21-13-9-3)24-19(12-8-2)22-14-10-4/h8,16,21,23H,2,5-7,9-15H2,1,3-4H3,(H,22,24)/b20-16-
InChIKeyIQPJVQFRQOTUBQ-SILNSSARSA-N
XLogP4.26
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 54.26
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N'-propylbutanimidamide;carbonic acid
CID 175099903
N,N'-dipropylethanimidamide
CID 12021308
(4Z)-3-methylidene-N-propylhexa-1,4-dien-2-amine
CID 88586508
N,N'-dihexyl-2-[methyl(prop-2-enyl)silyl]ethanimidamide
CID 173071738
N-(1-phosphanylethenyl)butan-1-amine
CID 170236223
N-amino-N'-propyldecanimidamide
CID 65427177
N,N'-dipentylpentanimidamide
CID 88678498
N-ethenyl-N'-propylethanimidamide
CID 123737533
N-butylbutan-1-amine;N-propylprop-2-enamide
CID 22596638
N-butylprop-2-enamide;hydrofluoride
CID 174533496
1-amino-3-hexyl-2-propylguanidine
CID 104886641
2-(propylamino)-2-propyliminoacetic acid
CID 87187042

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide?
The IUPAC name of N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide (CID 139547218) is N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide.
What is the SMILES notation for N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide?
The canonical SMILES for N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide is C=CC/C(=N\CCC)N/C(=C\C(=C)C(=C)NCCC)NCCCC.
What is the InChIKey of N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide?
The InChIKey is IQPJVQFRQOTUBQ-SILNSSARSA-N. The full InChI is InChI=1S/C20H36N4/c1-7-11-15-23-20(16-17(5)18(6)21-13-9-3)24-19(12-8-2)22-14-10-4/h8,16,21,23H,2,5-7,9-15H2,1,3-4H3,(H,22,24)/b20-16-.
What are the key properties of N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide?
N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide has a molecular weight of 332.54 g/mol, XLogP of 4.26, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(butylamino)-3-methylidene-4-(propylamino)penta-1,4-dienyl]-N'-propylbut-3-enimidamide is sourced from PubChem (CID 139547218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).