N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine

C20H25N7O — CID 25063043

IUPACN-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCCn1nnnc1C(NCCCn1ccnc1)c1cc2ccccc2o1
InChIInChI=1S/C20H25N7O/c1-2-3-12-27-20(23-24-25-27)19(22-9-6-11-26-13-10-21-15-26)18-14-16-7-4-5-8-17(16)28-18/h4-5,7-8,10,13-15,19,22H,2-3,6,9,11-12H2,1H3
InChIKeyIIXAEYHDSDITCL-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.19
Rot. Bonds10

About N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine

N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 25063043) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID25063043
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC NameN-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCCn1nnnc1C(NCCCn1ccnc1)c1cc2ccccc2o1
InChIInChI=1S/C20H25N7O/c1-2-3-12-27-20(23-24-25-27)19(22-9-6-11-26-13-10-21-15-26)18-14-16-7-4-5-8-17(16)28-18/h4-5,7-8,10,13-15,19,22H,2-3,6,9,11-12H2,1H3
InChIKeyIIXAEYHDSDITCL-UHFFFAOYSA-N
XLogP3.19
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-butyltetrazol-5-yl)-quinolin-2-ylmethyl]-3-imidazol-1-ylpropan-1-amine
CID 25063042
1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperidine
CID 53300927
N-(1-benzofuran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 28833124
2-[(3-imidazol-1-ylpropylamino)-(1-methyltetrazol-5-yl)methyl]quinolin-8-ol
CID 25059136
N-[1-benzofuran-2-yl-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 114729081
N-[1-benzofuran-2-yl-(1-methylimidazol-2-yl)methyl]ethanamine
CID 63977090
N-[1-(1-benzofuran-2-yl)ethyl]hexan-1-amine
CID 43080080
1-butylimidazole;hydron;hexafluorophosphate
CID 174546653
3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811
N-[1-benzofuran-2-yl(pyridin-2-yl)methyl]propan-1-amine
CID 114727718
sodium;1-butylimidazole;bromide
CID 175480877
3-imidazol-1-yl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 28993976

Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine (CID 25063043) is N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine is CCCCn1nnnc1C(NCCCn1ccnc1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is IIXAEYHDSDITCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-2-3-12-27-20(23-24-25-27)19(22-9-6-11-26-13-10-21-15-26)18-14-16-7-4-5-8-17(16)28-18/h4-5,7-8,10,13-15,19,22H,2-3,6,9,11-12H2,1H3.
What are the key properties of N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine?
N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 379.47 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 25063043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).