N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide

C18H26N4O4 — CID 9078752

IUPACN-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)19-16(23)13-20-9-4-10-21(12-11-20)17(24)14-5-7-15(8-6-14)22(25)26/h5-8H,4,9-13H2,1-3H3,(H,19,23)
InChIKeyDXVKEXHAJOFHQP-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.66
Rot. Bonds4

About N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 9078752) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID9078752
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC NameN-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)19-16(23)13-20-9-4-10-21(12-11-20)17(24)14-5-7-15(8-6-14)22(25)26/h5-8H,4,9-13H2,1-3H3,(H,19,23)
InChIKeyDXVKEXHAJOFHQP-UHFFFAOYSA-N
XLogP1.66
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
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

N-tert-butyl-2-[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 9078759
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 95751871
N-tert-butyl-2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]acetamide
CID 39463575
2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858898
N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 47017216
N-methyl-N'-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2918356
N-tert-butyl-2-[4-[4-chloro-3-(methylsulfamoyl)benzoyl]piperazin-1-yl]acetamide
CID 24641891
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide (CID 9078752) is N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is DXVKEXHAJOFHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(2,3)19-16(23)13-20-9-4-10-21(12-11-20)17(24)14-5-7-15(8-6-14)22(25)26/h5-8H,4,9-13H2,1-3H3,(H,19,23).
What are the key properties of N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 362.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 9078752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).