tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate

C18H28N2O3 — CID 46915206

IUPACtert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
SMILESCCCCCC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28N2O3/c1-5-6-7-8-16(21)20-15-11-9-14(10-12-15)13-19-17(22)23-18(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyMRSAPZUTTNQSMQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.23
Rot. Bonds7

About tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate

tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate (PubChem CID 46915206) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
PubChem CID46915206
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
SMILESCCCCCC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28N2O3/c1-5-6-7-8-16(21)20-15-11-9-14(10-12-15)13-19-17(22)23-18(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyMRSAPZUTTNQSMQ-UHFFFAOYSA-N
XLogP4.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate
CID 91279450
N-[[4-(carbamoylamino)phenyl]methyl]hexanamide
CID 52559075
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920616
tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate (CID 46915206) is tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate is CCCCCC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate?
The InChIKey is MRSAPZUTTNQSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-6-7-8-16(21)20-15-11-9-14(10-12-15)13-19-17(22)23-18(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate?
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 46915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).