1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane

C18H26N4 — CID 56917910

IUPAC1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
SMILESc1ccc(CCCN2CCCN(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C18H26N4/c1-2-6-17(7-3-1)8-4-9-21-10-5-11-22(13-12-21)15-18-14-19-16-20-18/h1-3,6-7,14,16H,4-5,8-13,15H2,(H,19,20)
InChIKeyNQHIYPDKOPCJEX-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.55
Rot. Bonds6

About 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane

1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane (PubChem CID 56917910) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
PubChem CID56917910
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
SMILESc1ccc(CCCN2CCCN(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C18H26N4/c1-2-6-17(7-3-1)8-4-9-21-10-5-11-22(13-12-21)15-18-14-19-16-20-18/h1-3,6-7,14,16H,4-5,8-13,15H2,(H,19,20)
InChIKeyNQHIYPDKOPCJEX-UHFFFAOYSA-N
XLogP2.55
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-1-(1H-imidazol-5-ylmethyl)piperidine
CID 141030931
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
1-(1H-imidazol-5-ylmethyl)piperidine;dihydrochloride
CID 174338495
5-(10-pyrrolidin-1-yldecyl)-1H-imidazole
CID 11231249
1-benzyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11327520
1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane
CID 70713672
3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 77085611
3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084269
2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone
CID 20641671
5-[3-(3-phenylpropylsulfinyl)propyl]-1H-imidazole
CID 10850088
4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56874620
3-(3-pyrrolidin-1-ylpropyl)pyridine
CID 70096862

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane (CID 56917910) is 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane is c1ccc(CCCN2CCCN(Cc3cnc[nH]3)CC2)cc1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane?
The InChIKey is NQHIYPDKOPCJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-2-6-17(7-3-1)8-4-9-21-10-5-11-22(13-12-21)15-18-14-19-16-20-18/h1-3,6-7,14,16H,4-5,8-13,15H2,(H,19,20).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane?
1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane has a molecular weight of 298.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane is sourced from PubChem (CID 56917910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).