(E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide

C23H31ClN2O5 — CID 54611504

IUPAC(E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1N1CCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27ClN2O.C4H4O4/c1-21(19(23)14-15-8-10-16(20)11-9-15)17-6-2-3-7-18(17)22-12-4-5-13-22;5-3(6)1-2-4(7)8/h8-11,17-18H,2-7,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18+;/m1./s1
InChIKeyXTYNRZWGQANBIR-WPJKWKJRSA-N
MW450.96 g/mol
LogP3.46
Rot. Bonds6

About (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide

(E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide (PubChem CID 54611504) has the molecular formula C23H31ClN2O5 and a molecular weight of 450.96 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
PubChem CID54611504
Molecular FormulaC23H31ClN2O5
Molecular Weight450.96 g/mol
Exact Mass450.19
IUPAC Name(E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1N1CCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27ClN2O.C4H4O4/c1-21(19(23)14-15-8-10-16(20)11-9-15)17-6-2-3-7-18(17)22-12-4-5-13-22;5-3(6)1-2-4(7)8/h8-11,17-18H,2-7,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18+;/m1./s1
InChIKeyXTYNRZWGQANBIR-WPJKWKJRSA-N
XLogP3.46
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 53.46
H-Bond Donors ≤ 52
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 (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The IUPAC name of (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide (CID 54611504) is (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The canonical SMILES for (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide is CN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1N1CCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The InChIKey is XTYNRZWGQANBIR-WPJKWKJRSA-N. The full InChI is InChI=1S/C19H27ClN2O.C4H4O4/c1-21(19(23)14-15-8-10-16(20)11-9-15)17-6-2-3-7-18(17)22-12-4-5-13-22;5-3(6)1-2-4(7)8/h8-11,17-18H,2-7,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18+;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
(E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide has a molecular weight of 450.96 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide is sourced from PubChem (CID 54611504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).