5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide

C18H24N6O4 — CID 100758332

IUPAC5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide
SMILESCC(C)Oc1cc(N2CCC(n3cnc(C(N)=O)c3N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N6O4/c1-11(2)28-15-9-13(3-4-14(15)24(26)27)22-7-5-12(6-8-22)23-10-21-16(17(23)19)18(20)25/h3-4,9-12H,5-8,19H2,1-2H3,(H2,20,25)
InChIKeyYJLWRUUPRXZOAK-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.10
Rot. Bonds6

About 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide

5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide (PubChem CID 100758332) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide
PubChem CID100758332
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide
SMILESCC(C)Oc1cc(N2CCC(n3cnc(C(N)=O)c3N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N6O4/c1-11(2)28-15-9-13(3-4-14(15)24(26)27)22-7-5-12(6-8-22)23-10-21-16(17(23)19)18(20)25/h3-4,9-12H,5-8,19H2,1-2H3,(H2,20,25)
InChIKeyYJLWRUUPRXZOAK-UHFFFAOYSA-N
XLogP2.10
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
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CID 100758338
3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol
CID 83012387
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol
CID 129392585
[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395715
5-(4-cyclopropylpiperazin-1-yl)-2-nitrobenzamide
CID 151253767
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide (CID 100758332) is 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide is CC(C)Oc1cc(N2CCC(n3cnc(C(N)=O)c3N)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide?
The InChIKey is YJLWRUUPRXZOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-11(2)28-15-9-13(3-4-14(15)24(26)27)22-7-5-12(6-8-22)23-10-21-16(17(23)19)18(20)25/h3-4,9-12H,5-8,19H2,1-2H3,(H2,20,25).
What are the key properties of 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide?
5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 100758332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).