2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C31H44ClN3O3 — CID 24739564

IUPAC2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCCN(CC)CCOC(=O)c1ccc(NCl)cc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C18H25NO.C13H19ClN2O2/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-3-16(4-2)9-10-18-13(17)11-5-7-12(15-14)8-6-11/h6-7,12,15,17H,3-5,8-11H2,1-2H3;5-8,15H,3-4,9-10H2,1-2H3/t15-,17+,18+;/m1./s1
InChIKeyARNKWGDGDOUHKZ-URVXVIKDSA-N
MW542.16 g/mol
LogP6.13
Rot. Bonds8

About 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 24739564) has the molecular formula C31H44ClN3O3 and a molecular weight of 542.16 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID24739564
Molecular FormulaC31H44ClN3O3
Molecular Weight542.16 g/mol
Exact Mass541.31
IUPAC Name2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCCN(CC)CCOC(=O)c1ccc(NCl)cc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C18H25NO.C13H19ClN2O2/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-3-16(4-2)9-10-18-13(17)11-5-7-12(15-14)8-6-11/h6-7,12,15,17H,3-5,8-11H2,1-2H3;5-8,15H,3-4,9-10H2,1-2H3/t15-,17+,18+;/m1./s1
InChIKeyARNKWGDGDOUHKZ-URVXVIKDSA-N
XLogP6.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.16
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 24739564) is 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CCN(CC)CCOC(=O)c1ccc(NCl)cc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.
What is the InChIKey of 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is ARNKWGDGDOUHKZ-URVXVIKDSA-N. The full InChI is InChI=1S/C18H25NO.C13H19ClN2O2/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-3-16(4-2)9-10-18-13(17)11-5-7-12(15-14)8-6-11/h6-7,12,15,17H,3-5,8-11H2,1-2H3;5-8,15H,3-4,9-10H2,1-2H3/t15-,17+,18+;/m1./s1.
What are the key properties of 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 542.16 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 24739564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).