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

C29H30N4O4 — CID 10141658

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCCCCn1c(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1
InChIInChI=1S/C29H30N4O4/c1-2-3-15-32-26(17-30-29(32)24-7-5-4-6-8-24)20-31(18-22-9-12-25(13-10-22)33(34)35)19-23-11-14-27-28(16-23)37-21-36-27/h4-14,16-17H,2-3,15,18-21H2,1H3
InChIKeyHBUZEKZMZARTFP-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.19
Rot. Bonds11

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 10141658) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID10141658
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCCCCn1c(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1
InChIInChI=1S/C29H30N4O4/c1-2-3-15-32-26(17-30-29(32)24-7-5-4-6-8-24)20-31(18-22-9-12-25(13-10-22)33(34)35)19-23-11-14-27-28(16-23)37-21-36-27/h4-14,16-17H,2-3,15,18-21H2,1H3
InChIKeyHBUZEKZMZARTFP-UHFFFAOYSA-N
XLogP6.19
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine (CID 10141658) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine is CCCCn1c(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is HBUZEKZMZARTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-2-3-15-32-26(17-30-29(32)24-7-5-4-6-8-24)20-31(18-22-9-12-25(13-10-22)33(34)35)19-23-11-14-27-28(16-23)37-21-36-27/h4-14,16-17H,2-3,15,18-21H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 498.58 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 10141658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).