1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine

C35H39N3O4 — CID 58817894

IUPAC1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine
SMILESCCC/C=C\c1nc(-c2ccccc2)n(CCCC)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C35H39N3O4/c1-3-5-8-13-29-30(38(18-6-4-2)35(36-29)28-11-9-7-10-12-28)23-37(21-26-14-16-31-33(19-26)41-24-39-31)22-27-15-17-32-34(20-27)42-25-40-32/h7-17,19-20H,3-6,18,21-25H2,1-2H3/b13-8-
InChIKeyMKADCMRCKWFNLU-JYRVWZFOSA-N
MW565.71 g/mol
LogP7.82
Rot. Bonds13

About 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine (PubChem CID 58817894) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine
PubChem CID58817894
Molecular FormulaC35H39N3O4
Molecular Weight565.71 g/mol
Exact Mass565.29
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine
SMILESCCC/C=C\c1nc(-c2ccccc2)n(CCCC)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C35H39N3O4/c1-3-5-8-13-29-30(38(18-6-4-2)35(36-29)28-11-9-7-10-12-28)23-37(21-26-14-16-31-33(19-26)41-24-39-31)22-27-15-17-32-34(20-27)42-25-40-32/h7-17,19-20H,3-6,18,21-25H2,1-2H3/b13-8-
InChIKeyMKADCMRCKWFNLU-JYRVWZFOSA-N
XLogP7.82
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine
CID 18437427
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 10240222
N-[[5-(2H-azirin-3-yl)-3-butyl-2-phenylimidazol-4-yl]methyl]-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 142815173
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437420
4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
CID 18438010
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 142815035
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethylsulfanylphenyl)-2-phenylimidazol-4-yl]methyl]methanamine
CID 18437456
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(2-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437411
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
CID 66757098
5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
CID 18438107
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine
CID 18437569

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine (CID 58817894) is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine is CCC/C=C\c1nc(-c2ccccc2)n(CCCC)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine?
The InChIKey is MKADCMRCKWFNLU-JYRVWZFOSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-3-5-8-13-29-30(38(18-6-4-2)35(36-29)28-11-9-7-10-12-28)23-37(21-26-14-16-31-33(19-26)41-24-39-31)22-27-15-17-32-34(20-27)42-25-40-32/h7-17,19-20H,3-6,18,21-25H2,1-2H3/b13-8-.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine has a molecular weight of 565.71 g/mol, XLogP of 7.82, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine is sourced from PubChem (CID 58817894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).