methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate

C16H25NO3 — CID 43680459

IUPACmethyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(C)CC(C)(C)OC)c1
InChIInChI=1S/C16H25NO3/c1-11-7-8-13(15(18)19-5)9-14(11)17-12(2)10-16(3,4)20-6/h7-9,12,17H,10H2,1-6H3
InChIKeyROLRWPSSSYTHIL-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.40
Rot. Bonds6

About methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate

methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate (PubChem CID 43680459) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
PubChem CID43680459
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(C)CC(C)(C)OC)c1
InChIInChI=1S/C16H25NO3/c1-11-7-8-13(15(18)19-5)9-14(11)17-12(2)10-16(3,4)20-6/h7-9,12,17H,10H2,1-6H3
InChIKeyROLRWPSSSYTHIL-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate
CID 116534264
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
4-methoxy-3-[(4-methoxy-4-methylpentan-2-yl)amino]benzoic acid
CID 63742469
methyl 2-[(4-methoxy-4-methylpentan-2-yl)amino]benzoate
CID 43321970
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate
CID 102975647
methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
CID 62535082
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate (CID 43680459) is methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(C)CC(C)(C)OC)c1.
What is the InChIKey of methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate?
The InChIKey is ROLRWPSSSYTHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-7-8-13(15(18)19-5)9-14(11)17-12(2)10-16(3,4)20-6/h7-9,12,17H,10H2,1-6H3.
What are the key properties of methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate?
methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate has a molecular weight of 279.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate is sourced from PubChem (CID 43680459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).