[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol

C20H23N3O5 — CID 133286669

IUPAC[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCCC(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5/c1-14-17(13-24)12-18(22(25)26)20(19(14)23(27)28)21-10-5-8-16(9-11-21)15-6-3-2-4-7-15/h2-4,6-7,12,16,24H,5,8-11,13H2,1H3
InChIKeyRJOPCRXPHYLYLV-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.08
Rot. Bonds5

About [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol

[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol (PubChem CID 133286669) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
PubChem CID133286669
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCCC(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5/c1-14-17(13-24)12-18(22(25)26)20(19(14)23(27)28)21-10-5-8-16(9-11-21)15-6-3-2-4-7-15/h2-4,6-7,12,16,24H,5,8-11,13H2,1H3
InChIKeyRJOPCRXPHYLYLV-UHFFFAOYSA-N
XLogP4.08
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
CID 133354219
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
CID 133332906
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
CID 133272207
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133386615

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol?
The IUPAC name of [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol (CID 133286669) is [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol.
What is the SMILES notation for [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol?
The canonical SMILES for [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(N2CCCC(c3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol?
The InChIKey is RJOPCRXPHYLYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-14-17(13-24)12-18(22(25)26)20(19(14)23(27)28)21-10-5-8-16(9-11-21)15-6-3-2-4-7-15/h2-4,6-7,12,16,24H,5,8-11,13H2,1H3.
What are the key properties of [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol?
[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol has a molecular weight of 385.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol is sourced from PubChem (CID 133286669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).