N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide

C16H24N4O3 — CID 37107425

IUPACN,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24N4O3/c1-17(2)16(21)13-19-9-5-8-18(10-11-19)12-14-6-3-4-7-15(14)20(22)23/h3-4,6-7H,5,8-13H2,1-2H3
InChIKeyVTEZVZBKYMZUST-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.19
Rot. Bonds5

About N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 37107425) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID37107425
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC NameN,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24N4O3/c1-17(2)16(21)13-19-9-5-8-18(10-11-19)12-14-6-3-4-7-15(14)20(22)23/h3-4,6-7H,5,8-13H2,1-2H3
InChIKeyVTEZVZBKYMZUST-UHFFFAOYSA-N
XLogP1.19
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
2-[4-(dibenzofuran-4-ylmethyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 77097205
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110008124

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide (CID 37107425) is N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide is CN(C)C(=O)CN1CCCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is VTEZVZBKYMZUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-17(2)16(21)13-19-9-5-8-18(10-11-19)12-14-6-3-4-7-15(14)20(22)23/h3-4,6-7H,5,8-13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 320.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 37107425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).