(1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine

C24H30FN5 — CID 153290745

IUPAC(1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine
SMILESC=C[C@@H](N)c1cc(C)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C24H30FN5/c1-5-20(26)19-10-15(2)11-21-23(19)28-24(29-8-6-27-7-9-29)30(21)14-18-12-16(3)22(25)17(4)13-18/h5,10-13,20,27H,1,6-9,14,26H2,2-4H3/t20-/m1/s1
InChIKeyYJUVJDPXGGCZBL-HXUWFJFHSA-N
MW407.54 g/mol
LogP3.74
Rot. Bonds5

About (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine

(1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine (PubChem CID 153290745) has the molecular formula C24H30FN5 and a molecular weight of 407.54 g/mol. Its IUPAC name is (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine
PubChem CID153290745
Molecular FormulaC24H30FN5
Molecular Weight407.54 g/mol
Exact Mass407.25
IUPAC Name(1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine
SMILESC=C[C@@H](N)c1cc(C)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C24H30FN5/c1-5-20(26)19-10-15(2)11-21-23(19)28-24(29-8-6-27-7-9-29)30(21)14-18-12-16(3)22(25)17(4)13-18/h5,10-13,20,27H,1,6-9,14,26H2,2-4H3/t20-/m1/s1
InChIKeyYJUVJDPXGGCZBL-HXUWFJFHSA-N
XLogP3.74
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
CID 157499658
[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]methanol
CID 153290555
[1-[[3,5-bis(ethenyl)-4-fluorophenyl]methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290607
1-[(3,5-difluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 153290721
1-[(4-fluoro-3-methylphenyl)methyl]-6-methyl-2-piperazin-1-ylimidazo[4,5-b]pyridine
CID 151812576
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole
CID 153290673
1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine
CID 158947577
1-[[1-[(4-fluoro-3-methylphenyl)methyl]-6-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]methyl]piperidin-4-ol
CID 148525617
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
CID 153290694
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole
CID 153290625
4-(1,5-dimethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazole
CID 161146250

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine?
The IUPAC name of (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine (CID 153290745) is (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine.
What is the SMILES notation for (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine?
The canonical SMILES for (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine is C=C[C@@H](N)c1cc(C)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1.
What is the InChIKey of (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine?
The InChIKey is YJUVJDPXGGCZBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30FN5/c1-5-20(26)19-10-15(2)11-21-23(19)28-24(29-8-6-27-7-9-29)30(21)14-18-12-16(3)22(25)17(4)13-18/h5,10-13,20,27H,1,6-9,14,26H2,2-4H3/t20-/m1/s1.
What are the key properties of (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine?
(1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine has a molecular weight of 407.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine is sourced from PubChem (CID 153290745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).