N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine

C22H23N3O2S — CID 9113063

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)ccc1OCc1cccs1
InChIInChI=1S/C22H23N3O2S/c1-2-26-21-12-16(9-10-20(21)27-15-17-6-5-11-28-17)13-23-14-22-24-18-7-3-4-8-19(18)25-22/h3-12,23H,2,13-15H2,1H3,(H,24,25)
InChIKeyWPKVLNVHJJPTEZ-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.89
Rot. Bonds9

About N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine (PubChem CID 9113063) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
PubChem CID9113063
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)ccc1OCc1cccs1
InChIInChI=1S/C22H23N3O2S/c1-2-26-21-12-16(9-10-20(21)27-15-17-6-5-11-28-17)13-23-14-22-24-18-7-3-4-8-19(18)25-22/h3-12,23H,2,13-15H2,1H3,(H,24,25)
InChIKeyWPKVLNVHJJPTEZ-UHFFFAOYSA-N
XLogP4.89
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 66526653
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 2995338
2-[4-[(1H-benzimidazol-2-ylmethylamino)methyl]-2-ethoxyphenoxy]-N-tert-butylacetamide
CID 66526694
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-phenylethanamine
CID 4715972
3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529028
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4723249
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 66528949
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60657605
1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716154
(2R)-1-[2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 8621370
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 66526965

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine (CID 9113063) is N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine is CCOc1cc(CNCc2nc3ccccc3[nH]2)ccc1OCc1cccs1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine?
The InChIKey is WPKVLNVHJJPTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-2-26-21-12-16(9-10-20(21)27-15-17-6-5-11-28-17)13-23-14-22-24-18-7-3-4-8-19(18)25-22/h3-12,23H,2,13-15H2,1H3,(H,24,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine has a molecular weight of 393.51 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine is sourced from PubChem (CID 9113063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).