N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine

C25H32N4O — CID 67512064

IUPACN-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine
SMILESC=CCCCOc1cccc(C(NC2CCN(C)CC2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H32N4O/c1-3-4-7-17-30-21-10-8-9-19(18-21)24(26-20-13-15-29(2)16-14-20)25-27-22-11-5-6-12-23(22)28-25/h3,5-6,8-12,18,20,24,26H,1,4,7,13-17H2,2H3,(H,27,28)
InChIKeyILDZUVBKQFTNBJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.68
Rot. Bonds9

About N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine

N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine (PubChem CID 67512064) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine
PubChem CID67512064
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC NameN-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine
SMILESC=CCCCOc1cccc(C(NC2CCN(C)CC2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H32N4O/c1-3-4-7-17-30-21-10-8-9-19(18-21)24(26-20-13-15-29(2)16-14-20)25-27-22-11-5-6-12-23(22)28-25/h3,5-6,8-12,18,20,24,26H,1,4,7,13-17H2,2H3,(H,27,28)
InChIKeyILDZUVBKQFTNBJ-UHFFFAOYSA-N
XLogP4.68
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1H-benzimidazol-2-yl-(3-phenylmethoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 56947742
N-[1H-benzimidazol-2-yl-[3-(furan-2-yl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 67512980
3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
CID 67512767
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
CID 67512169
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(3-methylphenoxy)butanamide
CID 46601910
2-[(1-methylpiperidin-4-yl)oxy-(3-pyridin-3-ylphenyl)methyl]-1H-benzimidazole
CID 56948240
5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
CID 66836172
2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512953
(1R)-1-(3-pent-4-enoxyphenyl)ethanamine
CID 78967500
2-[2-(3-methylphenoxy)ethyl]-1H-benzimidazole
CID 43236517
2-[[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methoxy]-2-oxoacetic acid
CID 66836153
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enyl]guanidine
CID 66835847

Frequently Asked Questions

What is the IUPAC name of N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine (CID 67512064) is N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine is C=CCCCOc1cccc(C(NC2CCN(C)CC2)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine?
The InChIKey is ILDZUVBKQFTNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-3-4-7-17-30-21-10-8-9-19(18-21)24(26-20-13-15-29(2)16-14-20)25-27-22-11-5-6-12-23(22)28-25/h3,5-6,8-12,18,20,24,26H,1,4,7,13-17H2,2H3,(H,27,28).
What are the key properties of N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine?
N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine has a molecular weight of 404.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 67512064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).