tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine

C54H97N3O5 — CID 142283968

IUPACtert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine
SMILESCC(C)(C)OC(=O)NCCCCC(C=O)NCc1ccc2ccccc2c1.CCCCCCCCCCCCCCOCC(CNC)OCCCCCCCCCCCCCC
InChIInChI=1S/C32H67NO2.C22H30N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34-31-32(30-33-3)35-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-22(2,3)27-21(26)23-13-7-6-10-20(16-25)24-15-17-11-12-18-8-4-5-9-19(18)14-17/h32-33H,4-31H2,1-3H3;4-5,8-9,11-12,14,16,20,24H,6-7,10,13,15H2,1-3H3,(H,23,26)
InChIKeyOSMMVROZFCGRMR-UHFFFAOYSA-N
MW868.39 g/mol
LogP14.20
Rot. Bonds40

About tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine

tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine (PubChem CID 142283968) has the molecular formula C54H97N3O5 and a molecular weight of 868.39 g/mol. Its IUPAC name is tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine.

Molecular Properties

Compound Nametert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine
PubChem CID142283968
Molecular FormulaC54H97N3O5
Molecular Weight868.39 g/mol
Exact Mass867.74
IUPAC Nametert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine
SMILESCC(C)(C)OC(=O)NCCCCC(C=O)NCc1ccc2ccccc2c1.CCCCCCCCCCCCCCOCC(CNC)OCCCCCCCCCCCCCC
InChIInChI=1S/C32H67NO2.C22H30N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34-31-32(30-33-3)35-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-22(2,3)27-21(26)23-13-7-6-10-20(16-25)24-15-17-11-12-18-8-4-5-9-19(18)14-17/h32-33H,4-31H2,1-3H3;4-5,8-9,11-12,14,16,20,24H,6-7,10,13,15H2,1-3H3,(H,23,26)
InChIKeyOSMMVROZFCGRMR-UHFFFAOYSA-N
XLogP14.20
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.39
LogP ≤ 514.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine with MolForge

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Related Compounds

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CID 19989025
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benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
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2-(octoxymethyl)naphthalene
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butyl N-(1-naphthalen-2-yl-3-oxopropan-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine?
The IUPAC name of tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine (CID 142283968) is tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine.
What is the SMILES notation for tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine?
The canonical SMILES for tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine is CC(C)(C)OC(=O)NCCCCC(C=O)NCc1ccc2ccccc2c1.CCCCCCCCCCCCCCOCC(CNC)OCCCCCCCCCCCCCC.
What is the InChIKey of tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine?
The InChIKey is OSMMVROZFCGRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67NO2.C22H30N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34-31-32(30-33-3)35-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-22(2,3)27-21(26)23-13-7-6-10-20(16-25)24-15-17-11-12-18-8-4-5-9-19(18)14-17/h32-33H,4-31H2,1-3H3;4-5,8-9,11-12,14,16,20,24H,6-7,10,13,15H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine?
tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine has a molecular weight of 868.39 g/mol, XLogP of 14.20, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine is sourced from PubChem (CID 142283968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).