[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate

C24H32N2O5 — CID 142700257

IUPAC[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(C(CCN(C)C)NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)25-19(14-15-26(4)5)18-12-13-20(21(16-18)29-6)30-22(27)17-10-8-7-9-11-17/h7-13,16,19H,14-15H2,1-6H3,(H,25,28)
InChIKeyVIDKGBWGTXNVBD-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.43
Rot. Bonds8

About [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate

[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate (PubChem CID 142700257) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate
PubChem CID142700257
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(C(CCN(C)C)NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)25-19(14-15-26(4)5)18-12-13-20(21(16-18)29-6)30-22(27)17-10-8-7-9-11-17/h7-13,16,19H,14-15H2,1-6H3,(H,25,28)
InChIKeyVIDKGBWGTXNVBD-UHFFFAOYSA-N
XLogP4.43
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate
CID 118198666
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
CID 121407741
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate (CID 142700257) is [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate is COc1cc(C(CCN(C)C)NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate?
The InChIKey is VIDKGBWGTXNVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)25-19(14-15-26(4)5)18-12-13-20(21(16-18)29-6)30-22(27)17-10-8-7-9-11-17/h7-13,16,19H,14-15H2,1-6H3,(H,25,28).
What are the key properties of [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate?
[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate has a molecular weight of 428.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 142700257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).