1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one

C26H27N7O3 — CID 3765831

IUPAC1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
SMILESCCC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2nccn2Cn2nnc3ccccc32)CC1
InChIInChI=1S/C26H27N7O3/c1-2-20(16-19-6-5-7-22(17-19)33(35)36)26(34)30-13-10-21(11-14-30)25-27-12-15-31(25)18-32-24-9-4-3-8-23(24)28-29-32/h3-9,12,15-17,21H,2,10-11,13-14,18H2,1H3
InChIKeyZQYAZYLKWQYZIY-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.24
Rot. Bonds7

About 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one

1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one (PubChem CID 3765831) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one.

Molecular Properties

Compound Name1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
PubChem CID3765831
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
SMILESCCC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2nccn2Cn2nnc3ccccc32)CC1
InChIInChI=1S/C26H27N7O3/c1-2-20(16-19-6-5-7-22(17-19)33(35)36)26(34)30-13-10-21(11-14-30)25-27-12-15-31(25)18-32-24-9-4-3-8-23(24)28-29-32/h3-9,12,15-17,21H,2,10-11,13-14,18H2,1H3
InChIKeyZQYAZYLKWQYZIY-UHFFFAOYSA-N
XLogP4.24
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
CID 5014567
1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 3603099
3-[3-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3792150
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 4990986
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 3583911
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-[1-(4-chlorophenyl)cyclopropyl]methanone
CID 3685428
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3773176
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone
CID 3776186
N-[1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]acetamide
CID 3350217
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
1-[3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 72932090

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one?
The IUPAC name of 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one (CID 3765831) is 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one.
What is the SMILES notation for 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one?
The canonical SMILES for 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one is CCC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2nccn2Cn2nnc3ccccc32)CC1.
What is the InChIKey of 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one?
The InChIKey is ZQYAZYLKWQYZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-2-20(16-19-6-5-7-22(17-19)33(35)36)26(34)30-13-10-21(11-14-30)25-27-12-15-31(25)18-32-24-9-4-3-8-23(24)28-29-32/h3-9,12,15-17,21H,2,10-11,13-14,18H2,1H3.
What are the key properties of 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one?
1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one has a molecular weight of 485.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one is sourced from PubChem (CID 3765831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).