5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline

C20H26N4O3 — CID 56979941

IUPAC5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
SMILESCOc1cccc(CN2CCCN(c3cc(N)c(C)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H26N4O3/c1-15-11-20(24(25)26)19(13-18(15)21)23-8-4-7-22(9-10-23)14-16-5-3-6-17(12-16)27-2/h3,5-6,11-13H,4,7-10,14,21H2,1-2H3
InChIKeyDYDLLFQBKXRCLV-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.21
Rot. Bonds5

About 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline

5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline (PubChem CID 56979941) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
PubChem CID56979941
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
SMILESCOc1cccc(CN2CCCN(c3cc(N)c(C)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H26N4O3/c1-15-11-20(24(25)26)19(13-18(15)21)23-8-4-7-22(9-10-23)14-16-5-3-6-17(12-16)27-2/h3,5-6,11-13H,4,7-10,14,21H2,1-2H3
InChIKeyDYDLLFQBKXRCLV-UHFFFAOYSA-N
XLogP3.21
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline (CID 56979941) is 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline is COc1cccc(CN2CCCN(c3cc(N)c(C)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline?
The InChIKey is DYDLLFQBKXRCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-15-11-20(24(25)26)19(13-18(15)21)23-8-4-7-22(9-10-23)14-16-5-3-6-17(12-16)27-2/h3,5-6,11-13H,4,7-10,14,21H2,1-2H3.
What are the key properties of 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline?
5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline has a molecular weight of 370.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 56979941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).