2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine

C14H26N4 — CID 170585262

IUPAC2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine
SMILESC=C(NCCCCCCC)C(N)Cc1cnc[nH]1
InChIInChI=1S/C14H26N4/c1-3-4-5-6-7-8-17-12(2)14(15)9-13-10-16-11-18-13/h10-11,14,17H,2-9,15H2,1H3,(H,16,18)
InChIKeyPQPLEPFVITZPPU-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.35
Rot. Bonds10

About 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine

2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine (PubChem CID 170585262) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine.

Molecular Properties

Compound Name2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine
PubChem CID170585262
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine
SMILESC=C(NCCCCCCC)C(N)Cc1cnc[nH]1
InChIInChI=1S/C14H26N4/c1-3-4-5-6-7-8-17-12(2)14(15)9-13-10-16-11-18-13/h10-11,14,17H,2-9,15H2,1H3,(H,16,18)
InChIKeyPQPLEPFVITZPPU-UHFFFAOYSA-N
XLogP2.35
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine
CID 126613398
N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide
CID 139763969
methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
CID 132968908
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
CID 67571460
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
CID 171776509
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717

Frequently Asked Questions

What is the IUPAC name of 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine?
The IUPAC name of 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine (CID 170585262) is 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine.
What is the SMILES notation for 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine?
The canonical SMILES for 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine is C=C(NCCCCCCC)C(N)Cc1cnc[nH]1.
What is the InChIKey of 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine?
The InChIKey is PQPLEPFVITZPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-3-4-5-6-7-8-17-12(2)14(15)9-13-10-16-11-18-13/h10-11,14,17H,2-9,15H2,1H3,(H,16,18).
What are the key properties of 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine?
2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-heptyl-4-(1H-imidazol-5-yl)but-1-ene-2,3-diamine is sourced from PubChem (CID 170585262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).