1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile

C33H36N4O3 — CID 18437792

IUPAC1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile
SMILESCCCCn1c(-c2ccccc2)nc(C#N)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C33H36N4O3/c1-3-5-16-37-30(29(21-34)35-33(37)27-11-7-6-8-12-27)24-36(22-25-10-9-13-28(19-25)38-4-2)23-26-14-15-31-32(20-26)40-18-17-39-31/h6-15,19-20H,3-5,16-18,22-24H2,1-2H3
InChIKeyUFEYOMGZKRQFIT-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.59
Rot. Bonds12

About 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile

1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile (PubChem CID 18437792) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile
PubChem CID18437792
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile
SMILESCCCCn1c(-c2ccccc2)nc(C#N)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C33H36N4O3/c1-3-5-16-37-30(29(21-34)35-33(37)27-11-7-6-8-12-27)24-36(22-25-10-9-13-28(19-25)38-4-2)23-26-14-15-31-32(20-26)40-18-17-39-31/h6-15,19-20H,3-5,16-18,22-24H2,1-2H3
InChIKeyUFEYOMGZKRQFIT-UHFFFAOYSA-N
XLogP6.59
TPSA72.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile?
The IUPAC name of 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile (CID 18437792) is 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile.
What is the SMILES notation for 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile?
The canonical SMILES for 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile is CCCCn1c(-c2ccccc2)nc(C#N)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile?
The InChIKey is UFEYOMGZKRQFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-3-5-16-37-30(29(21-34)35-33(37)27-11-7-6-8-12-27)24-36(22-25-10-9-13-28(19-25)38-4-2)23-26-14-15-31-32(20-26)40-18-17-39-31/h6-15,19-20H,3-5,16-18,22-24H2,1-2H3.
What are the key properties of 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile?
1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile has a molecular weight of 536.68 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile is sourced from PubChem (CID 18437792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).