4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid

C25H34N4O8 — CID 44548035

IUPAC4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid
SMILESCCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H30N4O4.C4H4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVWQARCBMWOJWOA-BTJKTKAUSA-N
MW518.57 g/mol
LogP2.84
Rot. Bonds9

About 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid

4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid (PubChem CID 44548035) has the molecular formula C25H34N4O8 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid
PubChem CID44548035
Molecular FormulaC25H34N4O8
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid
SMILESCCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H30N4O4.C4H4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVWQARCBMWOJWOA-BTJKTKAUSA-N
XLogP2.84
TPSA185.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide
CID 12796105
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
CID 12796096
3-[[1-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]methyl]-N-cyclopentyl-1-methylpyrazole-4-carboxamide
CID 92637670
methyl 4-amino-2-ethoxy-5-nitrobenzoate
CID 15096751
2-[1-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]oxy-N-cyclopropyl-4-methoxybenzamide
CID 26409216
4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide
CID 67922944
4-amino-2-methoxy-5-methyl-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 20689433
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696
4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450881
4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 12821281

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid?
The IUPAC name of 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid (CID 44548035) is 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid is CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid?
The InChIKey is VWQARCBMWOJWOA-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H30N4O4.C4H4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid?
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid has a molecular weight of 518.57 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 44548035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).