2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide

C11H23N5O3 — CID 22957988

IUPAC2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide
SMILESCCOC1C(NC(C)C)CCCN1/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C11H23N5O3/c1-4-19-10-9(13-8(2)3)6-5-7-15(10)11(12)14-16(17)18/h8-10,13H,4-7H2,1-3H3,(H2,12,14)
InChIKeySKSRMCAZRNKOEM-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.32
Rot. Bonds5

About 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide

2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide (PubChem CID 22957988) has the molecular formula C11H23N5O3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide.

Molecular Properties

Compound Name2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide
PubChem CID22957988
Molecular FormulaC11H23N5O3
Molecular Weight273.34 g/mol
Exact Mass273.18
IUPAC Name2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide
SMILESCCOC1C(NC(C)C)CCCN1/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C11H23N5O3/c1-4-19-10-9(13-8(2)3)6-5-7-15(10)11(12)14-16(17)18/h8-10,13H,4-7H2,1-3H3,(H2,12,14)
InChIKeySKSRMCAZRNKOEM-UHFFFAOYSA-N
XLogP0.32
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[(2R)-1-[[(2S)-1-[[2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59904359
2-hydroxy-3-(methylamino)-N'-nitropiperidine-1-carboximidamide
CID 20591909
2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide
CID 10815936
ethyl 2-ethoxypyrrolidine-1-carboxylate
CID 10976224
(3S)-3-amino-2-ethoxypiperidine-1-carboximidamide
CID 131851052
2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide
CID 20591902
4-ethoxy-N'-hydroxypiperidine-1-carboximidamide
CID 62481285
N'-(2-methylpropyl)-3-propoxypiperidine-1-carboximidamide
CID 62362799
tert-butyl 2-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 104955716
ethyl (2S)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 56933985
ethyl (2S)-2-ethoxypiperidine-1-carboxylate
CID 92983244
(2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 173091406

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide?
The IUPAC name of 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide (CID 22957988) is 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide.
What is the SMILES notation for 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide?
The canonical SMILES for 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide is CCOC1C(NC(C)C)CCCN1/C(N)=N/[N+](=O)[O-].
What is the InChIKey of 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide?
The InChIKey is SKSRMCAZRNKOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5O3/c1-4-19-10-9(13-8(2)3)6-5-7-15(10)11(12)14-16(17)18/h8-10,13H,4-7H2,1-3H3,(H2,12,14).
What are the key properties of 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide?
2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide has a molecular weight of 273.34 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide is sourced from PubChem (CID 22957988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).