1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine

C23H29N3O2S — CID 134084404

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine
SMILESCCCCn1c(CNCc2ccc3c(c2)OCO3)nc2ccc(SCCC)cc21
InChIInChI=1S/C23H29N3O2S/c1-3-5-10-26-20-13-18(29-11-4-2)7-8-19(20)25-23(26)15-24-14-17-6-9-21-22(12-17)28-16-27-21/h6-9,12-13,24H,3-5,10-11,14-16H2,1-2H3
InChIKeyIITBGDPSVWMFTN-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.36
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine (PubChem CID 134084404) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine
PubChem CID134084404
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine
SMILESCCCCn1c(CNCc2ccc3c(c2)OCO3)nc2ccc(SCCC)cc21
InChIInChI=1S/C23H29N3O2S/c1-3-5-10-26-20-13-18(29-11-4-2)7-8-19(20)25-23(26)15-24-14-17-6-9-21-22(12-17)28-16-27-21/h6-9,12-13,24H,3-5,10-11,14-16H2,1-2H3
InChIKeyIITBGDPSVWMFTN-UHFFFAOYSA-N
XLogP5.36
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine with MolForge

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Related Compounds

N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 134084402
1-(4-chlorophenyl)-N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]methanamine
CID 134084440
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084001
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 175520368
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine
CID 134084146
1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole
CID 134084042
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
1-(1,3-benzodioxol-5-yl)-N-(quinoxalin-6-ylmethyl)methanamine
CID 45106893
N-(1,3-benzodioxol-5-ylmethyl)-1-(9-ethylcarbazol-3-yl)methanamine;hydrochloride
CID 17331042

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine (CID 134084404) is 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine is CCCCn1c(CNCc2ccc3c(c2)OCO3)nc2ccc(SCCC)cc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine?
The InChIKey is IITBGDPSVWMFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-3-5-10-26-20-13-18(29-11-4-2)7-8-19(20)25-23(26)15-24-14-17-6-9-21-22(12-17)28-16-27-21/h6-9,12-13,24H,3-5,10-11,14-16H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine has a molecular weight of 411.57 g/mol, XLogP of 5.36, 10 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-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 134084404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).