ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate

C24H31NO2 — CID 14522420

IUPACethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO2/c1-4-27-24(26)16-15-23(17-20(2)3)25(18-21-11-7-5-8-12-21)19-22-13-9-6-10-14-22/h5-16,20,23H,4,17-19H2,1-3H3/b16-15+/t23-/m1/s1
InChIKeyKTCNZJZPYLPWHV-POICXBNUSA-N
MW365.52 g/mol
LogP5.22
Rot. Bonds10

About ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate

ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate (PubChem CID 14522420) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate
PubChem CID14522420
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Nameethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO2/c1-4-27-24(26)16-15-23(17-20(2)3)25(18-21-11-7-5-8-12-21)19-22-13-9-6-10-14-22/h5-16,20,23H,4,17-19H2,1-3H3/b16-15+/t23-/m1/s1
InChIKeyKTCNZJZPYLPWHV-POICXBNUSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate (CID 14522420) is ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate?
The InChIKey is KTCNZJZPYLPWHV-POICXBNUSA-N. The full InChI is InChI=1S/C24H31NO2/c1-4-27-24(26)16-15-23(17-20(2)3)25(18-21-11-7-5-8-12-21)19-22-13-9-6-10-14-22/h5-16,20,23H,4,17-19H2,1-3H3/b16-15+/t23-/m1/s1.
What are the key properties of ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate?
ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate has a molecular weight of 365.52 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate is sourced from PubChem (CID 14522420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).