3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate

C24H30N2O7 — CID 176863887

IUPAC3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
SMILESCOCCCOC(=O)OCCCOC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C24H30N2O7/c1-18(27)25-21-9-5-19(6-10-21)17-20-7-11-22(12-8-20)26-23(28)31-14-4-16-33-24(29)32-15-3-13-30-2/h5-12H,3-4,13-17H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDTCSBQKSAFVOQI-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.36
Rot. Bonds12

About 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate

3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate (PubChem CID 176863887) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate.

Molecular Properties

Compound Name3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
PubChem CID176863887
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
SMILESCOCCCOC(=O)OCCCOC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C24H30N2O7/c1-18(27)25-21-9-5-19(6-10-21)17-20-7-11-22(12-8-20)26-23(28)31-14-4-16-33-24(29)32-15-3-13-30-2/h5-12H,3-4,13-17H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDTCSBQKSAFVOQI-UHFFFAOYSA-N
XLogP4.36
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 130347168
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 134368618
N-[4-[(2-methoxyethoxyamino)methyl]phenyl]acetamide
CID 82711615
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
N-(6-acetamidohexyl)acetamide;N-[4-[(4-acetamidophenyl)methyl]phenyl]acetamide;1,3-bis(methoxymethyl)benzene;1,2-dimethoxyethane
CID 158233860
2-acetamidoethyl N-(4-ethylphenyl)carbamate
CID 59778470
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
CID 163646183

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate?
The IUPAC name of 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate (CID 176863887) is 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate.
What is the SMILES notation for 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate?
The canonical SMILES for 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate is COCCCOC(=O)OCCCOC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate?
The InChIKey is DTCSBQKSAFVOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-18(27)25-21-9-5-19(6-10-21)17-20-7-11-22(12-8-20)26-23(28)31-14-4-16-33-24(29)32-15-3-13-30-2/h5-12H,3-4,13-17H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate?
3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate has a molecular weight of 458.51 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate is sourced from PubChem (CID 176863887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).