ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate

C23H39N3O4 — CID 88929591

IUPACethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate
SMILESC/C=C\C(=C/C(=C\C)OC)C(=O)NCCNC1CC(C)N(C(=O)OCC)C(CC)C1
InChIInChI=1S/C23H39N3O4/c1-7-11-18(15-21(9-3)29-6)22(27)25-13-12-24-19-14-17(5)26(20(8-2)16-19)23(28)30-10-4/h7,9,11,15,17,19-20,24H,8,10,12-14,16H2,1-6H3,(H,25,27)/b11-7-,18-15+,21-9+
InChIKeyUKSCCTNLQLQQPP-QUBQTQSUSA-N
MW421.58 g/mol
LogP3.53
Rot. Bonds10

About ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate

ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate (PubChem CID 88929591) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate
PubChem CID88929591
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Nameethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate
SMILESC/C=C\C(=C/C(=C\C)OC)C(=O)NCCNC1CC(C)N(C(=O)OCC)C(CC)C1
InChIInChI=1S/C23H39N3O4/c1-7-11-18(15-21(9-3)29-6)22(27)25-13-12-24-19-14-17(5)26(20(8-2)16-19)23(28)30-10-4/h7,9,11,15,17,19-20,24H,8,10,12-14,16H2,1-6H3,(H,25,27)/b11-7-,18-15+,21-9+
InChIKeyUKSCCTNLQLQQPP-QUBQTQSUSA-N
XLogP3.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate?
The IUPAC name of ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate (CID 88929591) is ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate is C/C=C\C(=C/C(=C\C)OC)C(=O)NCCNC1CC(C)N(C(=O)OCC)C(CC)C1.
What is the InChIKey of ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate?
The InChIKey is UKSCCTNLQLQQPP-QUBQTQSUSA-N. The full InChI is InChI=1S/C23H39N3O4/c1-7-11-18(15-21(9-3)29-6)22(27)25-13-12-24-19-14-17(5)26(20(8-2)16-19)23(28)30-10-4/h7,9,11,15,17,19-20,24H,8,10,12-14,16H2,1-6H3,(H,25,27)/b11-7-,18-15+,21-9+.
What are the key properties of ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate?
ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate has a molecular weight of 421.58 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-[2-[[(2E,4E)-4-methoxy-2-[(Z)-prop-1-enyl]hexa-2,4-dienoyl]amino]ethylamino]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 88929591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).