1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea

C24H32N2O4 — CID 167095993

IUPAC1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea
SMILESCCOc1cc(CN(CCCCc2ccccc2)C(N)=O)cc(OCC)c1C(C)=O
InChIInChI=1S/C24H32N2O4/c1-4-29-21-15-20(16-22(30-5-2)23(21)18(3)27)17-26(24(25)28)14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-16H,4-5,9-10,13-14,17H2,1-3H3,(H2,25,28)
InChIKeyJVIDRGLJRVDOMV-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.59
Rot. Bonds12

About 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea

1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea (PubChem CID 167095993) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea
PubChem CID167095993
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea
SMILESCCOc1cc(CN(CCCCc2ccccc2)C(N)=O)cc(OCC)c1C(C)=O
InChIInChI=1S/C24H32N2O4/c1-4-29-21-15-20(16-22(30-5-2)23(21)18(3)27)17-26(24(25)28)14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-16H,4-5,9-10,13-14,17H2,1-3H3,(H2,25,28)
InChIKeyJVIDRGLJRVDOMV-UHFFFAOYSA-N
XLogP4.59
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-{[methyl({7-[(9-oxo-9H-xanthen-3-yl)oxy]heptyl})amino]methyl}phenyl N-methylcarbamate
CID 10896395
3-{[methyl({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10529304
3-{[methyl({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10840993
3-{[methyl({6-[(9-oxo-9H-xanthen-3-yl)oxy]hexyl})amino]methyl}phenyl N-methylcarbamate
CID 10097011
3-{[methyl({3-[(4-oxo-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-propylcarbamate hydrochloride
CID 10575968
3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate hydrochloride
CID 10578606
3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10627292
3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate
CID 10648705
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propyl)amino)methyl]phenyl N-butylcarbamate hydrochloride
CID 10721441
3-{[ethyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate
CID 10791582
3-{[methyl({3-[(4-oxo-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10812663
3-{[methyl({10-[(9-oxo-9H-xanthen-3-yl)oxy]decyl})amino]methyl}phenyl N-methylcarbamate
CID 11017037

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea?
The IUPAC name of 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea (CID 167095993) is 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea?
The canonical SMILES for 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea is CCOc1cc(CN(CCCCc2ccccc2)C(N)=O)cc(OCC)c1C(C)=O.
What is the InChIKey of 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea?
The InChIKey is JVIDRGLJRVDOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-4-29-21-15-20(16-22(30-5-2)23(21)18(3)27)17-26(24(25)28)14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-16H,4-5,9-10,13-14,17H2,1-3H3,(H2,25,28).
What are the key properties of 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea?
1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea has a molecular weight of 412.53 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea is sourced from PubChem (CID 167095993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).