N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide

C22H32N6O3 — CID 138038526

IUPACN-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1c(NC(=O)C(C)N2CCCN(Cc3nccn3C(C)C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H32N6O3/c1-16(2)27-12-9-23-21(27)15-25-10-6-11-26(14-13-25)18(4)22(29)24-19-7-5-8-20(17(19)3)28(30)31/h5,7-9,12,16,18H,6,10-11,13-15H2,1-4H3,(H,24,29)
InChIKeyHYGSMURVICKSRG-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.22
Rot. Bonds7

About N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide

N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 138038526) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
PubChem CID138038526
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1c(NC(=O)C(C)N2CCCN(Cc3nccn3C(C)C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H32N6O3/c1-16(2)27-12-9-23-21(27)15-25-10-6-11-26(14-13-25)18(4)22(29)24-19-7-5-8-20(17(19)3)28(30)31/h5,7-9,12,16,18H,6,10-11,13-15H2,1-4H3,(H,24,29)
InChIKeyHYGSMURVICKSRG-UHFFFAOYSA-N
XLogP3.22
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
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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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
CID 138038502
1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905069
(2R)-2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896328
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 24615917
2-[3-(methylamino)piperidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 119919331
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 55410920
N-cyclopropyl-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]propanamide
CID 43043050
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24506735
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 51167971
1-[(3-methylphenyl)methyl]-4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazine
CID 56881830
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 138038518

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide (CID 138038526) is N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide is Cc1c(NC(=O)C(C)N2CCCN(Cc3nccn3C(C)C)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is HYGSMURVICKSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-16(2)27-12-9-23-21(27)15-25-10-6-11-26(14-13-25)18(4)22(29)24-19-7-5-8-20(17(19)3)28(30)31/h5,7-9,12,16,18H,6,10-11,13-15H2,1-4H3,(H,24,29).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide?
N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 428.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 138038526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).