1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate

C26H45NO3 — CID 153057953

IUPAC1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate
SMILESCCCCCCCCCCCCC(OC(=O)N(C)CCCOC)c1cccc(C)c1
InChIInChI=1S/C26H45NO3/c1-5-6-7-8-9-10-11-12-13-14-19-25(24-18-15-17-23(2)22-24)30-26(28)27(3)20-16-21-29-4/h15,17-18,22,25H,5-14,16,19-21H2,1-4H3
InChIKeyREZBQVDAWONVDH-UHFFFAOYSA-N
MW419.65 g/mol
LogP7.45
Rot. Bonds17

About 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate

1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate (PubChem CID 153057953) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate.

Molecular Properties

Compound Name1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate
PubChem CID153057953
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate
SMILESCCCCCCCCCCCCC(OC(=O)N(C)CCCOC)c1cccc(C)c1
InChIInChI=1S/C26H45NO3/c1-5-6-7-8-9-10-11-12-13-14-19-25(24-18-15-17-23(2)22-24)30-26(28)27(3)20-16-21-29-4/h15,17-18,22,25H,5-14,16,19-21H2,1-4H3
InChIKeyREZBQVDAWONVDH-UHFFFAOYSA-N
XLogP7.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1-(3-methylbenzene-4-id-1-yl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate;uranium(2+)
CID 153057952
[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
CID 57413207
1-(3-methylphenyl)decan-1-ol
CID 63411280
2-(3-methylphenyl)undecan-1-ol
CID 79417930
bis(1-phenyloctyl) carbonate
CID 67179048
4-methoxy-1-(3-methylphenyl)butan-1-ol
CID 62608574
tridecan-5-yl 3-methylbenzoate
CID 531568
6-methoxy-2-(3-methylphenyl)-N-propylhexan-1-amine
CID 104649439
1-phenyloctyl propyl carbonate
CID 67180869
2-hexoxy-2-(3-methylphenyl)ethanamine
CID 55020472
tetradecan-4-yl 3-methylbenzoate
CID 531571
N-butyl-3-cyano-N-methyl-3-(3-methylphenyl)propanamide
CID 112511573

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate?
The IUPAC name of 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate (CID 153057953) is 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate.
What is the SMILES notation for 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate?
The canonical SMILES for 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate is CCCCCCCCCCCCC(OC(=O)N(C)CCCOC)c1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate?
The InChIKey is REZBQVDAWONVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO3/c1-5-6-7-8-9-10-11-12-13-14-19-25(24-18-15-17-23(2)22-24)30-26(28)27(3)20-16-21-29-4/h15,17-18,22,25H,5-14,16,19-21H2,1-4H3.
What are the key properties of 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate?
1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate has a molecular weight of 419.65 g/mol, XLogP of 7.45, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate is sourced from PubChem (CID 153057953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).