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

C23H29FN4O2 — CID 150072055

IUPACN'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine
SMILESCc1cc(OC2CCOC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C23H29FN4O2/c1-14-8-19-22(20(9-14)30-18-4-7-29-13-18)27-23(26-6-5-25)28(19)12-17-10-15(2)21(24)16(3)11-17/h8-11,18H,4-7,12-13,25H2,1-3H3,(H,26,27)
InChIKeyDPMLQPWTKJEIJN-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.69
Rot. Bonds7

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

N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine (PubChem CID 150072055) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine
PubChem CID150072055
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine
SMILESCc1cc(OC2CCOC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C23H29FN4O2/c1-14-8-19-22(20(9-14)30-18-4-7-29-13-18)27-23(26-6-5-25)28(19)12-17-10-15(2)21(24)16(3)11-17/h8-11,18H,4-7,12-13,25H2,1-3H3,(H,26,27)
InChIKeyDPMLQPWTKJEIJN-UHFFFAOYSA-N
XLogP3.69
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine
CID 9881815
Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9840672
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
Benzyl-[2-(2-methyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9925730
1-Benzyl-4-methoxy-2-piperazin-1-ylbenzimidazole
CID 10853289
(8S)-5-(methoxymethyl)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole
CID 15602916
2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-benzo[d]imidazole
CID 49864756
4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
CID 118318578
N-benzyl-1-methyl-7-piperidin-4-yloxybenzimidazole-2-carboxamide;hydrochloride
CID 145987394
1-Pentyl-4-phenylmethoxybenzimidazol-2-amine
CID 117889777
(1-Ethyl-4-methoxy-6-methylbenzimidazol-2-yl)-diphenylmethanol
CID 126726516
4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine
CID 118311222

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine (CID 150072055) is N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine is Cc1cc(OC2CCOC2)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-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine?
The InChIKey is DPMLQPWTKJEIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-14-8-19-22(20(9-14)30-18-4-7-29-13-18)27-23(26-6-5-25)28(19)12-17-10-15(2)21(24)16(3)11-17/h8-11,18H,4-7,12-13,25H2,1-3H3,(H,26,27).
What are the key properties of N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine?
N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine has a molecular weight of 412.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 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-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 150072055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).