9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate

C39H52N4O8 — CID 59622768

IUPAC9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
SMILESCCNC(=O)CCCOc1ccc(CN(C)CCNC(=O)CCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C39H52N4O8/c1-4-40-37(44)14-9-21-50-30-16-15-29(36(26-30)47-3)27-43(2)20-18-41-38(45)17-22-48-24-25-49-23-19-42-39(46)51-28-35-33-12-7-5-10-31(33)32-11-6-8-13-34(32)35/h5-8,10-13,15-16,26,35H,4,9,14,17-25,27-28H2,1-3H3,(H,40,44)(H,41,45)(H,42,46)
InChIKeyICTVHCISDKIXDQ-UHFFFAOYSA-N
MW704.86 g/mol
LogP4.50
Rot. Bonds23

About 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate (PubChem CID 59622768) has the molecular formula C39H52N4O8 and a molecular weight of 704.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
PubChem CID59622768
Molecular FormulaC39H52N4O8
Molecular Weight704.86 g/mol
Exact Mass704.38
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
SMILESCCNC(=O)CCCOc1ccc(CN(C)CCNC(=O)CCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C39H52N4O8/c1-4-40-37(44)14-9-21-50-30-16-15-29(36(26-30)47-3)27-43(2)20-18-41-38(45)17-22-48-24-25-49-23-19-42-39(46)51-28-35-33-12-7-5-10-31(33)32-11-6-8-13-34(32)35/h5-8,10-13,15-16,26,35H,4,9,14,17-25,27-28H2,1-3H3,(H,40,44)(H,41,45)(H,42,46)
InChIKeyICTVHCISDKIXDQ-UHFFFAOYSA-N
XLogP4.50
TPSA136.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.86
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

4-[4-[[2-aminoethyl(methyl)amino]methyl]-3-methoxyphenoxy]-N-ethylbutanamide
CID 59222872
9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate
CID 164944106
9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate
CID 121336694
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177268739
6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 154704999
9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate
CID 154980719
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
CID 90005027
9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
CID 71171472
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate (CID 59622768) is 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate is CCNC(=O)CCCOc1ccc(CN(C)CCNC(=O)CCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate?
The InChIKey is ICTVHCISDKIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O8/c1-4-40-37(44)14-9-21-50-30-16-15-29(36(26-30)47-3)27-43(2)20-18-41-38(45)17-22-48-24-25-49-23-19-42-39(46)51-28-35-33-12-7-5-10-31(33)32-11-6-8-13-34(32)35/h5-8,10-13,15-16,26,35H,4,9,14,17-25,27-28H2,1-3H3,(H,40,44)(H,41,45)(H,42,46).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate has a molecular weight of 704.86 g/mol, XLogP of 4.50, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 59622768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).