2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

C26H36N2O5 — CID 130347168

IUPAC2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(CC(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C26H36N2O5/c1-18(2)16-24(19(3)4)33-26(30)28-23-12-8-21(9-13-23)17-20-6-10-22(11-7-20)27-25(29)32-15-14-31-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,27,29)(H,28,30)
InChIKeyQFYPBGOKCNLOJA-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.09
Rot. Bonds11

About 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 130347168) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
PubChem CID130347168
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(CC(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C26H36N2O5/c1-18(2)16-24(19(3)4)33-26(30)28-23-12-8-21(9-13-23)17-20-6-10-22(11-7-20)27-25(29)32-15-14-31-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,27,29)(H,28,30)
InChIKeyQFYPBGOKCNLOJA-UHFFFAOYSA-N
XLogP6.09
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.09
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

3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
CID 176863887
2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 137397383
2-trimethylsilylethyl N-[4-[[4-(propan-2-yloxymethyl)phenyl]methyl]phenyl]carbamate
CID 69145954
11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 22947057
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
CID 163646183
methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 134368618
methyl N-[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl]carbamate;molecular hydrogen
CID 144683165
2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512779
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
2-[[4-[[4-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[[4-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)phenyl]methyl]phenyl]carbamate
CID 162471319
2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 165046610

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 130347168) is 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is COCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(CC(C)C)C(C)C)cc2)cc1.
What is the InChIKey of 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The InChIKey is QFYPBGOKCNLOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-18(2)16-24(19(3)4)33-26(30)28-23-12-8-21(9-13-23)17-20-6-10-22(11-7-20)27-25(29)32-15-14-31-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,27,29)(H,28,30).
What are the key properties of 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 456.58 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 130347168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).