9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate

C31H35BrN2O5 — CID 164944106

IUPAC9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate
SMILESO=C(CCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)NCCCCOc1ccc(Br)cc1
InChIInChI=1S/C31H35BrN2O5/c32-23-13-15-24(16-14-23)38-20-6-5-17-33-30(35)12-7-19-37-21-18-34-31(36)39-22-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-11,13-16,29H,5-7,12,17-22H2,(H,33,35)(H,34,36)
InChIKeyRLZOQDAPCOWRLN-UHFFFAOYSA-N
MW595.53 g/mol
LogP6.06
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate (PubChem CID 164944106) has the molecular formula C31H35BrN2O5 and a molecular weight of 595.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate
PubChem CID164944106
Molecular FormulaC31H35BrN2O5
Molecular Weight595.53 g/mol
Exact Mass594.17
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate
SMILESO=C(CCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)NCCCCOc1ccc(Br)cc1
InChIInChI=1S/C31H35BrN2O5/c32-23-13-15-24(16-14-23)38-20-6-5-17-33-30(35)12-7-19-37-21-18-34-31(36)39-22-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-11,13-16,29H,5-7,12,17-22H2,(H,33,35)(H,34,36)
InChIKeyRLZOQDAPCOWRLN-UHFFFAOYSA-N
XLogP6.06
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
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9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
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9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
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9H-fluoren-9-ylmethyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 11648094
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
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9H-fluoren-9-ylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
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9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222
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
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
2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate (CID 164944106) is 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate is O=C(CCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)NCCCCOc1ccc(Br)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate?
The InChIKey is RLZOQDAPCOWRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O5/c32-23-13-15-24(16-14-23)38-20-6-5-17-33-30(35)12-7-19-37-21-18-34-31(36)39-22-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-11,13-16,29H,5-7,12,17-22H2,(H,33,35)(H,34,36).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate has a molecular weight of 595.53 g/mol, XLogP of 6.06, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[4-[4-(4-bromophenoxy)butylamino]-4-oxobutoxy]ethyl]carbamate is sourced from PubChem (CID 164944106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).