1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine

C24H22ClN3O3 — CID 134084191

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine
SMILESCOc1ccc2c(c1)nc(CNCc1ccc3c(c1)OCO3)n2Cc1cccc(Cl)c1
InChIInChI=1S/C24H22ClN3O3/c1-29-19-6-7-21-20(11-19)27-24(28(21)14-17-3-2-4-18(25)9-17)13-26-12-16-5-8-22-23(10-16)31-15-30-22/h2-11,26H,12-15H2,1H3
InChIKeyDPFUQSMTNVRYDG-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.77
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine (PubChem CID 134084191) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine
PubChem CID134084191
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine
SMILESCOc1ccc2c(c1)nc(CNCc1ccc3c(c1)OCO3)n2Cc1cccc(Cl)c1
InChIInChI=1S/C24H22ClN3O3/c1-29-19-6-7-21-20(11-19)27-24(28(21)14-17-3-2-4-18(25)9-17)13-26-12-16-5-8-22-23(10-16)31-15-30-22/h2-11,26H,12-15H2,1H3
InChIKeyDPFUQSMTNVRYDG-UHFFFAOYSA-N
XLogP4.77
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine
CID 134084146
N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 134084189
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine
CID 62533807
[1-[(3-fluorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methanol
CID 82334557
5-methoxy-1-(naphthalen-2-ylmethyl)-2-(2-phenylethyl)benzimidazole
CID 134083914
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 989632
N-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 134084273

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine (CID 134084191) is 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine is COc1ccc2c(c1)nc(CNCc1ccc3c(c1)OCO3)n2Cc1cccc(Cl)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine?
The InChIKey is DPFUQSMTNVRYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-29-19-6-7-21-20(11-19)27-24(28(21)14-17-3-2-4-18(25)9-17)13-26-12-16-5-8-22-23(10-16)31-15-30-22/h2-11,26H,12-15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine has a molecular weight of 435.91 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine is sourced from PubChem (CID 134084191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).