(Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide

C26H38N2O5 — CID 54583060

IUPAC(Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide
SMILESCN(CC(=O)NC(c1ccccc1)C1CCCCC1)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H34N2O.C4H4O4/c1-24(20-15-9-4-10-16-20)17-21(25)23-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19;5-3(6)1-2-4(7)8/h2,5-6,11-12,19-20,22H,3-4,7-10,13-17H2,1H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLMHKCGUUHHEFNS-BTJKTKAUSA-N
MW458.60 g/mol
LogP4.40
Rot. Bonds8

About (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide

(Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide (PubChem CID 54583060) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide
PubChem CID54583060
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name(Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide
SMILESCN(CC(=O)NC(c1ccccc1)C1CCCCC1)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H34N2O.C4H4O4/c1-24(20-15-9-4-10-16-20)17-21(25)23-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19;5-3(6)1-2-4(7)8/h2,5-6,11-12,19-20,22H,3-4,7-10,13-17H2,1H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLMHKCGUUHHEFNS-BTJKTKAUSA-N
XLogP4.40
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
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 (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide?
The IUPAC name of (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide (CID 54583060) is (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide is CN(CC(=O)NC(c1ccccc1)C1CCCCC1)C1CCCCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide?
The InChIKey is LMHKCGUUHHEFNS-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H34N2O.C4H4O4/c1-24(20-15-9-4-10-16-20)17-21(25)23-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19;5-3(6)1-2-4(7)8/h2,5-6,11-12,19-20,22H,3-4,7-10,13-17H2,1H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide?
(Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide has a molecular weight of 458.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide is sourced from PubChem (CID 54583060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).