[4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid

C19H30BNO5 — CID 69166165

IUPAC[4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CNC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H30BNO5/c1-19(2,3)26-18(22)13-5-8-16(9-6-13)21-12-14-11-15(20(23)24)7-10-17(14)25-4/h7,10-11,13,16,21,23-24H,5-6,8-9,12H2,1-4H3
InChIKeyHVTDHJCABBTVIZ-UHFFFAOYSA-N
MW363.26 g/mol
LogP1.37
Rot. Bonds6

About [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid

[4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid (PubChem CID 69166165) has the molecular formula C19H30BNO5 and a molecular weight of 363.26 g/mol. Its IUPAC name is [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid
PubChem CID69166165
Molecular FormulaC19H30BNO5
Molecular Weight363.26 g/mol
Exact Mass363.22
IUPAC Name[4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CNC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H30BNO5/c1-19(2,3)26-18(22)13-5-8-16(9-6-13)21-12-14-11-15(20(23)24)7-10-17(14)25-4/h7,10-11,13,16,21,23-24H,5-6,8-9,12H2,1-4H3
InChIKeyHVTDHJCABBTVIZ-UHFFFAOYSA-N
XLogP1.37
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
CID 59683614
N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 134817377
tert-butyl N-[3-[(2-methoxyphenyl)methylamino]cyclopentyl]carbamate
CID 103719601
tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
CID 170985629
4-[(2-methoxy-5-methylphenyl)methylamino]cyclohexan-1-ol
CID 43406651
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid
CID 115561279
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid (CID 69166165) is [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid is COc1ccc(B(O)O)cc1CNC1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid?
The InChIKey is HVTDHJCABBTVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO5/c1-19(2,3)26-18(22)13-5-8-16(9-6-13)21-12-14-11-15(20(23)24)7-10-17(14)25-4/h7,10-11,13,16,21,23-24H,5-6,8-9,12H2,1-4H3.
What are the key properties of [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid?
[4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid has a molecular weight of 363.26 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 69166165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).