[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol

C21H26N4O5 — CID 133332456

IUPAC[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCC(C)N(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5/c1-15-8-9-22(10-11-23(15)13-17-6-4-3-5-7-17)21-19(24(27)28)12-18(14-26)16(2)20(21)25(29)30/h3-7,12,15,26H,8-11,13-14H2,1-2H3
InChIKeyYYOYFRBTFAJGIO-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.40
Rot. Bonds6

About [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol

[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol (PubChem CID 133332456) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
PubChem CID133332456
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCC(C)N(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5/c1-15-8-9-22(10-11-23(15)13-17-6-4-3-5-7-17)21-19(24(27)28)12-18(14-26)16(2)20(21)25(29)30/h3-7,12,15,26H,8-11,13-14H2,1-2H3
InChIKeyYYOYFRBTFAJGIO-UHFFFAOYSA-N
XLogP3.40
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol?
The IUPAC name of [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol (CID 133332456) is [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol?
The canonical SMILES for [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(N2CCC(C)N(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol?
The InChIKey is YYOYFRBTFAJGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-15-8-9-22(10-11-23(15)13-17-6-4-3-5-7-17)21-19(24(27)28)12-18(14-26)16(2)20(21)25(29)30/h3-7,12,15,26H,8-11,13-14H2,1-2H3.
What are the key properties of [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol?
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol has a molecular weight of 414.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133332456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).