(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone

C21H27N4O3+ — CID 7176592

IUPAC(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc([N+](=O)[O-])c[nH+]3)CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)17-7-5-16(6-8-17)20(26)24-12-4-11-23(13-14-24)19-10-9-18(15-22-19)25(27)28/h5-10,15H,4,11-14H2,1-3H3/p+1
InChIKeyGWJKKGILVQFIAD-UHFFFAOYSA-O
MW383.47 g/mol
LogP3.06
Rot. Bonds3

About (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone

(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 7176592) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID7176592
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc([N+](=O)[O-])c[nH+]3)CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)17-7-5-16(6-8-17)20(26)24-12-4-11-23(13-14-24)19-10-9-18(15-22-19)25(27)28/h5-10,15H,4,11-14H2,1-3H3/p+1
InChIKeyGWJKKGILVQFIAD-UHFFFAOYSA-O
XLogP3.06
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone
CID 7456671
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 8504178
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
CID 7176659
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 7230336
N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 9078752
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone (CID 7176592) is (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc([N+](=O)[O-])c[nH+]3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GWJKKGILVQFIAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)17-7-5-16(6-8-17)20(26)24-12-4-11-23(13-14-24)19-10-9-18(15-22-19)25(27)28/h5-10,15H,4,11-14H2,1-3H3/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone?
(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 383.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 7176592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).