5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline

C19H22Cl2N4O2 — CID 57247974

IUPAC5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N2CCCN(Cc3c(Cl)cccc3Cl)CC2)cc1N
InChIInChI=1S/C19H22Cl2N4O2/c1-13-10-19(25(26)27)18(11-17(13)22)24-7-3-6-23(8-9-24)12-14-15(20)4-2-5-16(14)21/h2,4-5,10-11H,3,6-9,12,22H2,1H3
InChIKeyPGJIDGKUOQJOJT-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.50
Rot. Bonds4

About 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline

5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline (PubChem CID 57247974) has the molecular formula C19H22Cl2N4O2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
PubChem CID57247974
Molecular FormulaC19H22Cl2N4O2
Molecular Weight409.32 g/mol
Exact Mass408.11
IUPAC Name5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N2CCCN(Cc3c(Cl)cccc3Cl)CC2)cc1N
InChIInChI=1S/C19H22Cl2N4O2/c1-13-10-19(25(26)27)18(11-17(13)22)24-7-3-6-23(8-9-24)12-14-15(20)4-2-5-16(14)21/h2,4-5,10-11H,3,6-9,12,22H2,1H3
InChIKeyPGJIDGKUOQJOJT-UHFFFAOYSA-N
XLogP4.50
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57029310
5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 56979941
2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride
CID 70088079
5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride
CID 70086691
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57087353
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
CID 2952482
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid
CID 67201288
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline
CID 10757604

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline (CID 57247974) is 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(N2CCCN(Cc3c(Cl)cccc3Cl)CC2)cc1N.
What is the InChIKey of 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline?
The InChIKey is PGJIDGKUOQJOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O2/c1-13-10-19(25(26)27)18(11-17(13)22)24-7-3-6-23(8-9-24)12-14-15(20)4-2-5-16(14)21/h2,4-5,10-11H,3,6-9,12,22H2,1H3.
What are the key properties of 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline?
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline has a molecular weight of 409.32 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 57247974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).