2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine

C22H31FN4 — CID 143550569

IUPAC2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine
SMILESC=C(C1=C(C)C=C(F)C=CC1)/C(=C\c1ncc(N(CCC)CCC)[nH]1)CN
InChIInChI=1S/C22H31FN4/c1-5-10-27(11-6-2)22-15-25-21(26-22)13-18(14-24)17(4)20-9-7-8-19(23)12-16(20)3/h7-8,12-13,15H,4-6,9-11,14,24H2,1-3H3,(H,25,26)/b18-13-
InChIKeyMSTDNPAZDBTBSA-AQTBWJFISA-N
MW370.52 g/mol
LogP5.06
Rot. Bonds9

About 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine

2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine (PubChem CID 143550569) has the molecular formula C22H31FN4 and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine.

Molecular Properties

Compound Name2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine
PubChem CID143550569
Molecular FormulaC22H31FN4
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine
SMILESC=C(C1=C(C)C=C(F)C=CC1)/C(=C\c1ncc(N(CCC)CCC)[nH]1)CN
InChIInChI=1S/C22H31FN4/c1-5-10-27(11-6-2)22-15-25-21(26-22)13-18(14-24)17(4)20-9-7-8-19(23)12-16(20)3/h7-8,12-13,15H,4-6,9-11,14,24H2,1-3H3,(H,25,26)/b18-13-
InChIKeyMSTDNPAZDBTBSA-AQTBWJFISA-N
XLogP5.06
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine with MolForge

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Related Compounds

2-Subsituted 1H-imidazole, 23
CID 57339816
2-Subsituted 1H-imidazole, 26
CID 57339817
2-[(E)-heptadec-8-enyl]-1H-imidazole
CID 44582982
Oleyl-imidazole
CID 124092585
(1E,3Z)-5-fluoro-2-(1H-imidazol-2-yl)hexa-1,3,5-trien-1-amine
CID 129304225
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
(2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine
CID 164594081
2-(1H-imidazol-2-yl)-1-methyl-4-(trifluoromethyl)-2H-pyridine
CID 175700121
(1H-imidazol-2-ylmethyl){[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}methylamine
CID 50963651
2-Non-6-enyl-1h-imidazole
CID 86054403
{(1-Methylimidazol-2-yl)methylene}-2-aminoethylpyridine
CID 129818007
4-(1H-imidazol-2-yl)-3aH-benzimidazole
CID 137127848

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine?
The IUPAC name of 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine (CID 143550569) is 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine.
What is the SMILES notation for 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine?
The canonical SMILES for 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine is C=C(C1=C(C)C=C(F)C=CC1)/C(=C\c1ncc(N(CCC)CCC)[nH]1)CN.
What is the InChIKey of 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine?
The InChIKey is MSTDNPAZDBTBSA-AQTBWJFISA-N. The full InChI is InChI=1S/C22H31FN4/c1-5-10-27(11-6-2)22-15-25-21(26-22)13-18(14-24)17(4)20-9-7-8-19(23)12-16(20)3/h7-8,12-13,15H,4-6,9-11,14,24H2,1-3H3,(H,25,26)/b18-13-.
What are the key properties of 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine?
2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine has a molecular weight of 370.52 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2-(aminomethyl)-3-(4-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]-N,N-dipropyl-1H-imidazol-5-amine is sourced from PubChem (CID 143550569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).