4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate

C22H30N2O6 — CID 86204036

IUPAC4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate
SMILESCOCCCCOC(=O)Nc1cccc2c(NC(=O)OCCCCOC)cccc12
InChIInChI=1S/C22H30N2O6/c1-27-13-3-5-15-29-21(25)23-19-11-7-10-18-17(19)9-8-12-20(18)24-22(26)30-16-6-4-14-28-2/h7-12H,3-6,13-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyZAZJNTAAERIBIT-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.79
Rot. Bonds12

About 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate

4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate (PubChem CID 86204036) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate.

Molecular Properties

Compound Name4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate
PubChem CID86204036
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate
SMILESCOCCCCOC(=O)Nc1cccc2c(NC(=O)OCCCCOC)cccc12
InChIInChI=1S/C22H30N2O6/c1-27-13-3-5-15-29-21(25)23-19-11-7-10-18-17(19)9-8-12-20(18)24-22(26)30-16-6-4-14-28-2/h7-12H,3-6,13-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyZAZJNTAAERIBIT-UHFFFAOYSA-N
XLogP4.79
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]butyl N-(5-aminonaphthalen-1-yl)carbamate
CID 11078039
methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
CID 4594667
2-hydroxyethyl N-(5-hydroxynaphthalen-1-yl)carbamate
CID 79346430
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
CID 150090664
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
CID 139715263
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
2-(propan-2-ylamino)ethyl N-naphthalen-1-ylcarbamate
CID 79337527
hexyl N-(3-chloro-2-hydroxyphenyl)carbamate
CID 69009032
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
2-(2-methoxyethoxy)ethyl N-[5-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfamoyl]naphthalen-1-yl]carbamate
CID 142040330
methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
CID 70472077

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate?
The IUPAC name of 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate (CID 86204036) is 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate.
What is the SMILES notation for 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate?
The canonical SMILES for 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate is COCCCCOC(=O)Nc1cccc2c(NC(=O)OCCCCOC)cccc12.
What is the InChIKey of 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate?
The InChIKey is ZAZJNTAAERIBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-27-13-3-5-15-29-21(25)23-19-11-7-10-18-17(19)9-8-12-20(18)24-22(26)30-16-6-4-14-28-2/h7-12H,3-6,13-16H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate?
4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate has a molecular weight of 418.49 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate is sourced from PubChem (CID 86204036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).