methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate

C21H25NO4 — CID 159104489

IUPACmethyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CCCCc2ccc(CC(=O)CO)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-26-21(25)22-19-12-10-17(11-13-19)5-3-2-4-16-6-8-18(9-7-16)14-20(24)15-23/h6-13,23H,2-5,14-15H2,1H3,(H,22,25)
InChIKeyKDRZDQMHODGMDV-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.53
Rot. Bonds9

About methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate

methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate (PubChem CID 159104489) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate
PubChem CID159104489
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CCCCc2ccc(CC(=O)CO)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-26-21(25)22-19-12-10-17(11-13-19)5-3-2-4-16-6-8-18(9-7-16)14-20(24)15-23/h6-13,23H,2-5,14-15H2,1H3,(H,22,25)
InChIKeyKDRZDQMHODGMDV-UHFFFAOYSA-N
XLogP3.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[4-[4-[2-(hydroxyamino)-2-oxoethyl]phenyl]butyl]phenyl]carbamate
CID 73426367
methyl N-[4-(4-aminobutyl)phenyl]carbamate
CID 117318517
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
N-hydroxy-2-[4-[4-[4-[(2-hydroxyacetyl)amino]phenyl]butyl]phenyl]acetamide
CID 73425834
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
methyl N-[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl]carbamate;molecular hydrogen
CID 144683165
methyl N-(4-sulfanylphenyl)carbamate
CID 603048
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
1-(4-ethylphenyl)-3-hydroxypropan-2-one
CID 82280636
phenyl N-(4-pentylphenyl)carbamate
CID 60630597
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate (CID 159104489) is methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate is COC(=O)Nc1ccc(CCCCc2ccc(CC(=O)CO)cc2)cc1.
What is the InChIKey of methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate?
The InChIKey is KDRZDQMHODGMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-26-21(25)22-19-12-10-17(11-13-19)5-3-2-4-16-6-8-18(9-7-16)14-20(24)15-23/h6-13,23H,2-5,14-15H2,1H3,(H,22,25).
What are the key properties of methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate?
methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate has a molecular weight of 355.43 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[4-(3-hydroxy-2-oxopropyl)phenyl]butyl]phenyl]carbamate is sourced from PubChem (CID 159104489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).