2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid

C17H22N2O5 — CID 70422160

IUPAC2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid
SMILESNC(=O)c1ccccc1C1CCCCC1N.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H18N2O.C4H4O4/c14-12-8-4-3-6-10(12)9-5-1-2-7-11(9)13(15)16;5-3(6)1-2-4(7)8/h1-2,5,7,10,12H,3-4,6,8,14H2,(H2,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMICJTTPOTVOJMO-BTJKTKAUSA-N
MW334.37 g/mol
LogP1.48
Rot. Bonds4

About 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid

2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid (PubChem CID 70422160) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid
PubChem CID70422160
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid
SMILESNC(=O)c1ccccc1C1CCCCC1N.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H18N2O.C4H4O4/c14-12-8-4-3-6-10(12)9-5-1-2-7-11(9)13(15)16;5-3(6)1-2-4(7)8/h1-2,5,7,10,12H,3-4,6,8,14H2,(H2,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMICJTTPOTVOJMO-BTJKTKAUSA-N
XLogP1.48
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid?
The IUPAC name of 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid (CID 70422160) is 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid is NC(=O)c1ccccc1C1CCCCC1N.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid?
The InChIKey is MICJTTPOTVOJMO-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H18N2O.C4H4O4/c14-12-8-4-3-6-10(12)9-5-1-2-7-11(9)13(15)16;5-3(6)1-2-4(7)8/h1-2,5,7,10,12H,3-4,6,8,14H2,(H2,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid?
2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid has a molecular weight of 334.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminocyclohexyl)benzamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70422160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).