[2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate

C29H39N3O7 — CID 89247588

IUPAC[2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate
SMILESCCOC(C)OCCNC(=O)c1ccc2c(c1)C(COC(=O)NC)c1cc(C(=O)NCCOC(C)C)ccc1-2
InChIInChI=1S/C29H39N3O7/c1-6-36-19(4)38-14-12-32-28(34)21-8-10-23-22-9-7-20(27(33)31-11-13-37-18(2)3)15-24(22)26(25(23)16-21)17-39-29(35)30-5/h7-10,15-16,18-19,26H,6,11-14,17H2,1-5H3,(H,30,35)(H,31,33)(H,32,34)
InChIKeyVMRWNVDYTAQBGI-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.44
Rot. Bonds14

About [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate

[2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate (PubChem CID 89247588) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate
PubChem CID89247588
Molecular FormulaC29H39N3O7
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Name[2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate
SMILESCCOC(C)OCCNC(=O)c1ccc2c(c1)C(COC(=O)NC)c1cc(C(=O)NCCOC(C)C)ccc1-2
InChIInChI=1S/C29H39N3O7/c1-6-36-19(4)38-14-12-32-28(34)21-8-10-23-22-9-7-20(27(33)31-11-13-37-18(2)3)15-24(22)26(25(23)16-21)17-39-29(35)30-5/h7-10,15-16,18-19,26H,6,11-14,17H2,1-5H3,(H,30,35)(H,31,33)(H,32,34)
InChIKeyVMRWNVDYTAQBGI-UHFFFAOYSA-N
XLogP3.44
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate
CID 135228096
3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104765549
[2,7-bis(propylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 163680994
4-amino-3,5-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 104600972
3,4,5-trifluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 104578530
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-9-(hydroxymethyl)-9H-fluorene-2-carboxamide;ethane
CID 156719233
4-(methylamino)-N-(2-propan-2-yloxyethyl)-3-(trifluoromethyl)benzamide
CID 104765588
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691690
4-(chloromethyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104759817
[4-[[2,7-bis(4-methoxybutanoyl)-9H-fluoren-9-yl]methoxycarbonylamino]phenyl]methyl N-methylcarbamate
CID 167618736
9-(hydroxymethyl)-7-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-9H-fluorene-2-carboxylic acid
CID 67983888

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate?
The IUPAC name of [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate (CID 89247588) is [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate.
What is the SMILES notation for [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate?
The canonical SMILES for [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate is CCOC(C)OCCNC(=O)c1ccc2c(c1)C(COC(=O)NC)c1cc(C(=O)NCCOC(C)C)ccc1-2.
What is the InChIKey of [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate?
The InChIKey is VMRWNVDYTAQBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-6-36-19(4)38-14-12-32-28(34)21-8-10-23-22-9-7-20(27(33)31-11-13-37-18(2)3)15-24(22)26(25(23)16-21)17-39-29(35)30-5/h7-10,15-16,18-19,26H,6,11-14,17H2,1-5H3,(H,30,35)(H,31,33)(H,32,34).
What are the key properties of [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate?
[2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate has a molecular weight of 541.65 g/mol, XLogP of 3.44, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate is sourced from PubChem (CID 89247588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).