4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid

C22H31N3O5 — CID 5384146

IUPAC4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid
SMILESCN(C(=O)c1ccc(N)cc1)C1CCN(C2CCCCC2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H27N3O.C4H4O4/c1-20(18(22)14-7-9-15(19)10-8-14)17-11-12-21(13-17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7-10,16-17H,2-6,11-13,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUUTCSRWJAKFMIJ-WLHGVMLRSA-N
MW417.51 g/mol
LogP2.46
Rot. Bonds5

About 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid

4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid (PubChem CID 5384146) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid
PubChem CID5384146
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid
SMILESCN(C(=O)c1ccc(N)cc1)C1CCN(C2CCCCC2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H27N3O.C4H4O4/c1-20(18(22)14-7-9-15(19)10-8-14)17-11-12-21(13-17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7-10,16-17H,2-6,11-13,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUUTCSRWJAKFMIJ-WLHGVMLRSA-N
XLogP2.46
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid?
The IUPAC name of 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid (CID 5384146) is 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid?
The canonical SMILES for 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid is CN(C(=O)c1ccc(N)cc1)C1CCN(C2CCCCC2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid?
The InChIKey is UUTCSRWJAKFMIJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H27N3O.C4H4O4/c1-20(18(22)14-7-9-15(19)10-8-14)17-11-12-21(13-17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7-10,16-17H,2-6,11-13,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid?
4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid has a molecular weight of 417.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 5384146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).