benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate

C39H48N2O4 — CID 126669290

IUPACbenzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate
SMILESCCCCOC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN(CCC)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C39H48N2O4/c1-3-5-29-43-37(30-41(27-4-2)28-26-40-38(42)44-31-33-18-10-6-11-19-33)32-45-39(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-25,37H,3-5,26-32H2,1-2H3,(H,40,42)
InChIKeyASGKBKAVNHBKBL-UHFFFAOYSA-N
MW608.82 g/mol
LogP7.82
Rot. Bonds19

About benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate

benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate (PubChem CID 126669290) has the molecular formula C39H48N2O4 and a molecular weight of 608.82 g/mol. Its IUPAC name is benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate
PubChem CID126669290
Molecular FormulaC39H48N2O4
Molecular Weight608.82 g/mol
Exact Mass608.36
IUPAC Namebenzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate
SMILESCCCCOC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN(CCC)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C39H48N2O4/c1-3-5-29-43-37(30-41(27-4-2)28-26-40-38(42)44-31-33-18-10-6-11-19-33)32-45-39(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-25,37H,3-5,26-32H2,1-2H3,(H,40,42)
InChIKeyASGKBKAVNHBKBL-UHFFFAOYSA-N
XLogP7.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
benzyl N-[(2S)-1-[2-hydroxyethyl(propyl)amino]hexan-2-yl]carbamate
CID 59693746
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
N-(2-nonadecoxy-3-trityloxypropyl)octadecanamide
CID 10876654
N-(2-nonoxy-3-trityloxypropyl)tetradecanamide
CID 10941402
N-(2-pentoxy-3-trityloxypropyl)dodecanamide
CID 11093112
N-(2-heptoxy-3-trityloxypropyl)dodecanamide
CID 11734758
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
CID 122450517
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate (CID 126669290) is benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate is CCCCOC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN(CCC)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate?
The InChIKey is ASGKBKAVNHBKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O4/c1-3-5-29-43-37(30-41(27-4-2)28-26-40-38(42)44-31-33-18-10-6-11-19-33)32-45-39(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-25,37H,3-5,26-32H2,1-2H3,(H,40,42).
What are the key properties of benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate?
benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate has a molecular weight of 608.82 g/mol, XLogP of 7.82, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate is sourced from PubChem (CID 126669290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).