N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine

C25H34FN5O — CID 150075169

IUPACN'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine
SMILESCc1cc(OCC2CCNCC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C25H34FN5O/c1-16-10-21-24(22(11-16)32-15-19-4-7-28-8-5-19)30-25(29-9-6-27)31(21)14-20-12-17(2)23(26)18(3)13-20/h10-13,19,28H,4-9,14-15,27H2,1-3H3,(H,29,30)
InChIKeyDQCKRJSVRLQKKQ-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.90
Rot. Bonds8

About N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine

N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine (PubChem CID 150075169) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine
PubChem CID150075169
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC NameN'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine
SMILESCc1cc(OCC2CCNCC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C25H34FN5O/c1-16-10-21-24(22(11-16)32-15-19-4-7-28-8-5-19)30-25(29-9-6-27)31(21)14-20-12-17(2)23(26)18(3)13-20/h10-13,19,28H,4-9,14-15,27H2,1-3H3,(H,29,30)
InChIKeyDQCKRJSVRLQKKQ-UHFFFAOYSA-N
XLogP3.90
TPSA77.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-methoxy-benzimidazole
CID 492672
[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine
CID 9881815
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9840672
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
1-(3-{1-[2-(4-Iodo-phenyl)-ethyl]-piperidin-4-yl}-propyl)-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 9987422
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-2-methyl-propenyl)-phenylamine
CID 44274930
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44274931
3-(3-{2-Ethyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44275249
3-[3-[[5-(1-Ethanimidoylpiperidin-4-yl)oxy-2-ethylbenzimidazol-1-yl]methyl]phenyl]benzenecarboximidamide
CID 44275254
2-Phenoxymethyl-1-{3-[1-((Z)-3-phenyl-allyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372422
2-Phenoxymethyl-1-{3-[1-(3-phenyl-propyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372691

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine (CID 150075169) is N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine is Cc1cc(OCC2CCNCC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine?
The InChIKey is DQCKRJSVRLQKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O/c1-16-10-21-24(22(11-16)32-15-19-4-7-28-8-5-19)30-25(29-9-6-27)31(21)14-20-12-17(2)23(26)18(3)13-20/h10-13,19,28H,4-9,14-15,27H2,1-3H3,(H,29,30).
What are the key properties of N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine?
N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine has a molecular weight of 439.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 150075169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).