1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide

C22H30N4O3 — CID 23310500

IUPAC1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)C1CCN(c3ccccc3[N+](=O)[O-])CC1)C2
InChIInChI=1S/C22H30N4O3/c1-21(2)16-8-11-22(21,3)19(14-16)23-24-20(27)15-9-12-25(13-10-15)17-6-4-5-7-18(17)26(28)29/h4-7,15-16H,8-14H2,1-3H3,(H,24,27)/b23-19+/t16-,22-/m0/s1
InChIKeyOHFYYQFITMESGC-DUSWINAWSA-N
MW398.51 g/mol
LogP4.13
Rot. Bonds4

About 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide

1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide (PubChem CID 23310500) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide
PubChem CID23310500
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)C1CCN(c3ccccc3[N+](=O)[O-])CC1)C2
InChIInChI=1S/C22H30N4O3/c1-21(2)16-8-11-22(21,3)19(14-16)23-24-20(27)15-9-12-25(13-10-15)17-6-4-5-7-18(17)26(28)29/h4-7,15-16H,8-14H2,1-3H3,(H,24,27)/b23-19+/t16-,22-/m0/s1
InChIKeyOHFYYQFITMESGC-DUSWINAWSA-N
XLogP4.13
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327864
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
4-bromo-3-nitro-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371394
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide (CID 23310500) is 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)C1CCN(c3ccccc3[N+](=O)[O-])CC1)C2.
What is the InChIKey of 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide?
The InChIKey is OHFYYQFITMESGC-DUSWINAWSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-21(2)16-8-11-22(21,3)19(14-16)23-24-20(27)15-9-12-25(13-10-15)17-6-4-5-7-18(17)26(28)29/h4-7,15-16H,8-14H2,1-3H3,(H,24,27)/b23-19+/t16-,22-/m0/s1.
What are the key properties of 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide?
1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide is sourced from PubChem (CID 23310500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).