methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate

C24H31NO4 — CID 54021429

IUPACmethyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C(=O)OC(C)(C)C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C24H31NO4/c1-17(2)14-18-10-12-21(13-11-18)25(23(27)29-24(3,4)5)16-19-8-7-9-20(15-19)22(26)28-6/h7-13,15,17H,14,16H2,1-6H3
InChIKeyKZENBAMKGYZONN-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.61
Rot. Bonds6

About methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate

methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate (PubChem CID 54021429) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate
PubChem CID54021429
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namemethyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C(=O)OC(C)(C)C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C24H31NO4/c1-17(2)14-18-10-12-21(13-11-18)25(23(27)29-24(3,4)5)16-19-8-7-9-20(15-19)22(26)28-6/h7-13,15,17H,14,16H2,1-6H3
InChIKeyKZENBAMKGYZONN-UHFFFAOYSA-N
XLogP5.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 101478873
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
CID 130187796
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 71813273
methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate
CID 158492061
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate
CID 54762942

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate?
The IUPAC name of methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate (CID 54021429) is methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate is COC(=O)c1cccc(CN(C(=O)OC(C)(C)C)c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate?
The InChIKey is KZENBAMKGYZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-17(2)14-18-10-12-21(13-11-18)25(23(27)29-24(3,4)5)16-19-8-7-9-20(15-19)22(26)28-6/h7-13,15,17H,14,16H2,1-6H3.
What are the key properties of methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate?
methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate is sourced from PubChem (CID 54021429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).