4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide

C27H37N3O2 — CID 10410736

IUPAC4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide
SMILESC/C=C/CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C27H37N3O2/c1-5-8-17-28-18-16-26(21(4)20-28)30(24-10-9-11-25(31)19-24)23-14-12-22(13-15-23)27(32)29(6-2)7-3/h5,8-15,19,21,26,31H,6-7,16-18,20H2,1-4H3/b8-5+/t21-,26+/m0/s1
InChIKeyHHHAZGZTYBCEPX-QDLRQAPESA-N
MW435.61 g/mol
LogP5.30
Rot. Bonds8

About 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide

4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide (PubChem CID 10410736) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide
PubChem CID10410736
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide
SMILESC/C=C/CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C27H37N3O2/c1-5-8-17-28-18-16-26(21(4)20-28)30(24-10-9-11-25(31)19-24)23-14-12-22(13-15-23)27(32)29(6-2)7-3/h5,8-15,19,21,26,31H,6-7,16-18,20H2,1-4H3/b8-5+/t21-,26+/m0/s1
InChIKeyHHHAZGZTYBCEPX-QDLRQAPESA-N
XLogP5.30
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide?
The IUPAC name of 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide (CID 10410736) is 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide.
What is the SMILES notation for 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide?
The canonical SMILES for 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide is C/C=C/CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide?
The InChIKey is HHHAZGZTYBCEPX-QDLRQAPESA-N. The full InChI is InChI=1S/C27H37N3O2/c1-5-8-17-28-18-16-26(21(4)20-28)30(24-10-9-11-25(31)19-24)23-14-12-22(13-15-23)27(32)29(6-2)7-3/h5,8-15,19,21,26,31H,6-7,16-18,20H2,1-4H3/b8-5+/t21-,26+/m0/s1.
What are the key properties of 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide?
4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide has a molecular weight of 435.61 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide is sourced from PubChem (CID 10410736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).