1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride

C29H38Cl3N5O3 — CID 67494853

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc2c(c1)OCO2.Cl.Cl
InChIInChI=1S/C29H36ClN5O3.2ClH/c1-4-7-27-32-28(21(3)35(27)22-10-11-25-26(18-22)38-19-37-25)29(36)31-12-6-13-33-14-16-34(17-15-33)24-9-5-8-23(30)20(24)2;;/h5,8-11,18H,4,6-7,12-17,19H2,1-3H3,(H,31,36);2*1H
InChIKeyGTTJWVJVQJKFTN-UHFFFAOYSA-N
MW611.01 g/mol
LogP5.61
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (PubChem CID 67494853) has the molecular formula C29H38Cl3N5O3 and a molecular weight of 611.01 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
PubChem CID67494853
Molecular FormulaC29H38Cl3N5O3
Molecular Weight611.01 g/mol
Exact Mass609.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc2c(c1)OCO2.Cl.Cl
InChIInChI=1S/C29H36ClN5O3.2ClH/c1-4-7-27-32-28(21(3)35(27)22-10-11-25-26(18-22)38-19-37-25)29(36)31-12-6-13-33-14-16-34(17-15-33)24-9-5-8-23(30)20(24)2;;/h5,8-11,18H,4,6-7,12-17,19H2,1-3H3,(H,31,36);2*1H
InChIKeyGTTJWVJVQJKFTN-UHFFFAOYSA-N
XLogP5.61
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (CID 67494853) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc2c(c1)OCO2.Cl.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is GTTJWVJVQJKFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3.2ClH/c1-4-7-27-32-28(21(3)35(27)22-10-11-25-26(18-22)38-19-37-25)29(36)31-12-6-13-33-14-16-34(17-15-33)24-9-5-8-23(30)20(24)2;;/h5,8-11,18H,4,6-7,12-17,19H2,1-3H3,(H,31,36);2*1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 611.01 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 67494853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).