(E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide

C20H28N2O5 — CID 6447033

IUPAC(E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide
SMILESCCC(=O)NC(c1ccccc1)C1CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N2O.C4H4O4/c1-3-15(19)17-16(13-8-5-4-6-9-13)14-10-7-11-18(2)12-14;5-3(6)1-2-4(7)8/h4-6,8-9,14,16H,3,7,10-12H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJUCDEIWKSASLQV-WLHGVMLRSA-N
MW376.45 g/mol
LogP2.31
Rot. Bonds6

About (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide

(E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide (PubChem CID 6447033) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide
PubChem CID6447033
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide
SMILESCCC(=O)NC(c1ccccc1)C1CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N2O.C4H4O4/c1-3-15(19)17-16(13-8-5-4-6-9-13)14-10-7-11-18(2)12-14;5-3(6)1-2-4(7)8/h4-6,8-9,14,16H,3,7,10-12H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJUCDEIWKSASLQV-WLHGVMLRSA-N
XLogP2.31
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide (CID 6447033) is (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide is CCC(=O)NC(c1ccccc1)C1CCCN(C)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide?
The InChIKey is JUCDEIWKSASLQV-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H24N2O.C4H4O4/c1-3-15(19)17-16(13-8-5-4-6-9-13)14-10-7-11-18(2)12-14;5-3(6)1-2-4(7)8/h4-6,8-9,14,16H,3,7,10-12H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide?
(E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide has a molecular weight of 376.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[(1-methylpiperidin-3-yl)-phenylmethyl]propanamide is sourced from PubChem (CID 6447033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).