ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate

C43H56N4O3 — CID 143702497

IUPACethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate
SMILESCCOC(=O)CCCN(CC)c1cc(CC)c(C2c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCN5CCC4)cc1N(C)C
InChIInChI=1S/C43H56N4O3/c1-6-28-26-37(45(7-2)19-13-18-38(48)49-8-3)36(44(4)5)27-33(28)39-34-24-29-14-9-20-46-22-11-16-31(40(29)46)42(34)50-43-32-17-12-23-47-21-10-15-30(41(32)47)25-35(39)43/h24-27,39H,6-23H2,1-5H3
InChIKeyWXVBXQWVEDODJJ-UHFFFAOYSA-N
MW676.95 g/mol
LogP8.17
Rot. Bonds10

About ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate

ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate (PubChem CID 143702497) has the molecular formula C43H56N4O3 and a molecular weight of 676.95 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate
PubChem CID143702497
Molecular FormulaC43H56N4O3
Molecular Weight676.95 g/mol
Exact Mass676.44
IUPAC Nameethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate
SMILESCCOC(=O)CCCN(CC)c1cc(CC)c(C2c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCN5CCC4)cc1N(C)C
InChIInChI=1S/C43H56N4O3/c1-6-28-26-37(45(7-2)19-13-18-38(48)49-8-3)36(44(4)5)27-33(28)39-34-24-29-14-9-20-46-22-11-16-31(40(29)46)42(34)50-43-32-17-12-23-47-21-10-15-30(41(32)47)25-35(39)43/h24-27,39H,6-23H2,1-5H3
InChIKeyWXVBXQWVEDODJJ-UHFFFAOYSA-N
XLogP8.17
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate with MolForge

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Related Compounds

ethyl 2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)acetate
CID 14401285
ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
CID 170871983
6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
CID 175647655
ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine
CID 143702530
ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate
CID 59839437
1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
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ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate
CID 118328477
3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
CID 170872566
ethyl 4-[methyl(propyl)amino]butanoate
CID 164991829
ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
CID 177182416
6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate?
The IUPAC name of ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate (CID 143702497) is ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate is CCOC(=O)CCCN(CC)c1cc(CC)c(C2c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCN5CCC4)cc1N(C)C.
What is the InChIKey of ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate?
The InChIKey is WXVBXQWVEDODJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N4O3/c1-6-28-26-37(45(7-2)19-13-18-38(48)49-8-3)36(44(4)5)27-33(28)39-34-24-29-14-9-20-46-22-11-16-31(40(29)46)42(34)50-43-32-17-12-23-47-21-10-15-30(41(32)47)25-35(39)43/h24-27,39H,6-23H2,1-5H3.
What are the key properties of ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate?
ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate has a molecular weight of 676.95 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate is sourced from PubChem (CID 143702497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).