tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate

C22H36N2O5 — CID 55747253

IUPACtert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate
SMILESCCCCCOc1ccc(C(C)NC(=O)CCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C22H36N2O5/c1-7-8-9-14-28-18-11-10-17(15-19(18)27-6)16(2)24-20(25)12-13-23-21(26)29-22(3,4)5/h10-11,15-16H,7-9,12-14H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyVNRBDRUKLLTWIM-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.36
Rot. Bonds11

About tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate (PubChem CID 55747253) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate
PubChem CID55747253
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Nametert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate
SMILESCCCCCOc1ccc(C(C)NC(=O)CCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C22H36N2O5/c1-7-8-9-14-28-18-11-10-17(15-19(18)27-6)16(2)24-20(25)12-13-23-21(26)29-22(3,4)5/h10-11,15-16H,7-9,12-14H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyVNRBDRUKLLTWIM-UHFFFAOYSA-N
XLogP4.36
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.36
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

(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119722950
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119722949
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517
N-[3-[1-(3,4-dipropoxyphenyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
CID 46807320
N-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]propanamide
CID 56581932
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55747220
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974995
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate (CID 55747253) is tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate is CCCCCOc1ccc(C(C)NC(=O)CCNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate?
The InChIKey is VNRBDRUKLLTWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-7-8-9-14-28-18-11-10-17(15-19(18)27-6)16(2)24-20(25)12-13-23-21(26)29-22(3,4)5/h10-11,15-16H,7-9,12-14H2,1-6H3,(H,23,26)(H,24,25).
What are the key properties of tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate has a molecular weight of 408.54 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 55747253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).