[4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate

C27H40N2O5 — CID 19886828

IUPAC[4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1cc(OCCC)c(OC(=O)NCCCCCC)c2ccccc12
InChIInChI=1S/C27H40N2O5/c1-4-7-9-13-17-28-26(30)33-23-20-24(32-19-6-3)25(22-16-12-11-15-21(22)23)34-27(31)29-18-14-10-8-5-2/h11-12,15-16,20H,4-10,13-14,17-19H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyBMFMAJUNNOYFSR-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.97
Rot. Bonds15

About [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate

[4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate (PubChem CID 19886828) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate.

Molecular Properties

Compound Name[4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate
PubChem CID19886828
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name[4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1cc(OCCC)c(OC(=O)NCCCCCC)c2ccccc12
InChIInChI=1S/C27H40N2O5/c1-4-7-9-13-17-28-26(30)33-23-20-24(32-19-6-3)25(22-16-12-11-15-21(22)23)34-27(31)29-18-14-10-8-5-2/h11-12,15-16,20H,4-10,13-14,17-19H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyBMFMAJUNNOYFSR-UHFFFAOYSA-N
XLogP6.97
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.97
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

[4-(butylcarbamoyloxy)-3-ethoxynaphthalen-1-yl] N-butylcarbamate
CID 19886837
[4-(butylcarbamoyloxy)-3-phenoxynaphthalen-1-yl] N-butylcarbamate
CID 19886794
(3,4-dimethoxynaphthalen-1-yl) N-propylcarbamate
CID 22367386
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
CID 4683579
(3-methoxy-4-propoxynaphthalen-1-yl) methyl carbonate
CID 19872769
dibenzofuran-2-yl N-hexylcarbamate
CID 15229767
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
CID 59109670
2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
CID 170850231
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
1,4-didodecoxynaphthalene
CID 21304164

Frequently Asked Questions

What is the IUPAC name of [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate?
The IUPAC name of [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate (CID 19886828) is [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate.
What is the SMILES notation for [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate?
The canonical SMILES for [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate is CCCCCCNC(=O)Oc1cc(OCCC)c(OC(=O)NCCCCCC)c2ccccc12.
What is the InChIKey of [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate?
The InChIKey is BMFMAJUNNOYFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-4-7-9-13-17-28-26(30)33-23-20-24(32-19-6-3)25(22-16-12-11-15-21(22)23)34-27(31)29-18-14-10-8-5-2/h11-12,15-16,20H,4-10,13-14,17-19H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate?
[4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate has a molecular weight of 472.63 g/mol, XLogP of 6.97, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate is sourced from PubChem (CID 19886828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).