ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile

C29H46BN3O5 — CID 142595977

IUPACethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile
SMILESCC.CCN(C)C(C)C.Cc1cccc(CCOC(=O)NC(Cc2ccccc2)B(O)O)c1.N#CCC=O
InChIInChI=1S/C18H22BNO4.C6H15N.C3H3NO.C2H6/c1-14-6-5-9-16(12-14)10-11-24-18(21)20-17(19(22)23)13-15-7-3-2-4-8-15;1-5-7(4)6(2)3;4-2-1-3-5;1-2/h2-9,12,17,22-23H,10-11,13H2,1H3,(H,20,21);6H,5H2,1-4H3;3H,1H2;1-2H3
InChIKeyUZNZTEDDTQVBOT-UHFFFAOYSA-N
MW527.52 g/mol
LogP4.36
Rot. Bonds10

About ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile

ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile (PubChem CID 142595977) has the molecular formula C29H46BN3O5 and a molecular weight of 527.52 g/mol. Its IUPAC name is ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile.

Molecular Properties

Compound Nameethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile
PubChem CID142595977
Molecular FormulaC29H46BN3O5
Molecular Weight527.52 g/mol
Exact Mass527.35
IUPAC Nameethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile
SMILESCC.CCN(C)C(C)C.Cc1cccc(CCOC(=O)NC(Cc2ccccc2)B(O)O)c1.N#CCC=O
InChIInChI=1S/C18H22BNO4.C6H15N.C3H3NO.C2H6/c1-14-6-5-9-16(12-14)10-11-24-18(21)20-17(19(22)23)13-15-7-3-2-4-8-15;1-5-7(4)6(2)3;4-2-1-3-5;1-2/h2-9,12,17,22-23H,10-11,13H2,1H3,(H,20,21);6H,5H2,1-4H3;3H,1H2;1-2H3
InChIKeyUZNZTEDDTQVBOT-UHFFFAOYSA-N
XLogP4.36
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135808
[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135864
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
ethyl 2-[2-(3-methoxyphenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736819
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
CID 164850560
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
[3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate
CID 174135412
ethyl N-[(3-methylphenyl)methylsulfonyl]carbamate
CID 175275781

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile?
The IUPAC name of ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile (CID 142595977) is ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile.
What is the SMILES notation for ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile?
The canonical SMILES for ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile is CC.CCN(C)C(C)C.Cc1cccc(CCOC(=O)NC(Cc2ccccc2)B(O)O)c1.N#CCC=O.
What is the InChIKey of ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile?
The InChIKey is UZNZTEDDTQVBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO4.C6H15N.C3H3NO.C2H6/c1-14-6-5-9-16(12-14)10-11-24-18(21)20-17(19(22)23)13-15-7-3-2-4-8-15;1-5-7(4)6(2)3;4-2-1-3-5;1-2/h2-9,12,17,22-23H,10-11,13H2,1H3,(H,20,21);6H,5H2,1-4H3;3H,1H2;1-2H3.
What are the key properties of ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile?
ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile has a molecular weight of 527.52 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile is sourced from PubChem (CID 142595977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).