[(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate

C29H39ClN2O4 — CID 153364307

IUPAC[(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](CC)CCN(CC)c1cc(C(N)=O)ccc1OCCCCc1cccc(Cl)c1
InChIInChI=1S/C29H39ClN2O4/c1-5-23(27(6-2)36-21(4)33)16-17-32(7-3)26-20-24(29(31)34)14-15-28(26)35-18-9-8-11-22-12-10-13-25(30)19-22/h6,10,12-15,19-20,23,27H,2,5,7-9,11,16-18H2,1,3-4H3,(H2,31,34)/t23-,27+/m1/s1
InChIKeyUBFMUSRLZNIVTP-KCWPFWIISA-N
MW515.09 g/mol
LogP6.20
Rot. Bonds16

About [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate

[(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate (PubChem CID 153364307) has the molecular formula C29H39ClN2O4 and a molecular weight of 515.09 g/mol. Its IUPAC name is [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate
PubChem CID153364307
Molecular FormulaC29H39ClN2O4
Molecular Weight515.09 g/mol
Exact Mass514.26
IUPAC Name[(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](CC)CCN(CC)c1cc(C(N)=O)ccc1OCCCCc1cccc(Cl)c1
InChIInChI=1S/C29H39ClN2O4/c1-5-23(27(6-2)36-21(4)33)16-17-32(7-3)26-20-24(29(31)34)14-15-28(26)35-18-9-8-11-22-12-10-13-25(30)19-22/h6,10,12-15,19-20,23,27H,2,5,7-9,11,16-18H2,1,3-4H3,(H2,31,34)/t23-,27+/m1/s1
InChIKeyUBFMUSRLZNIVTP-KCWPFWIISA-N
XLogP6.20
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate?
The IUPAC name of [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate (CID 153364307) is [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate?
The canonical SMILES for [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate is C=C[C@H](OC(C)=O)[C@H](CC)CCN(CC)c1cc(C(N)=O)ccc1OCCCCc1cccc(Cl)c1.
What is the InChIKey of [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate?
The InChIKey is UBFMUSRLZNIVTP-KCWPFWIISA-N. The full InChI is InChI=1S/C29H39ClN2O4/c1-5-23(27(6-2)36-21(4)33)16-17-32(7-3)26-20-24(29(31)34)14-15-28(26)35-18-9-8-11-22-12-10-13-25(30)19-22/h6,10,12-15,19-20,23,27H,2,5,7-9,11,16-18H2,1,3-4H3,(H2,31,34)/t23-,27+/m1/s1.
What are the key properties of [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate?
[(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate has a molecular weight of 515.09 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate is sourced from PubChem (CID 153364307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).