2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide

C23H36BN3O3 — CID 123144502

IUPAC2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
SMILESC=C(C)c1cccc2c1OB(O)C(NC(=O)CC1CCC(NCCN(C)C)CC1)C2
InChIInChI=1S/C23H36BN3O3/c1-16(2)20-7-5-6-18-15-21(24(29)30-23(18)20)26-22(28)14-17-8-10-19(11-9-17)25-12-13-27(3)4/h5-7,17,19,21,25,29H,1,8-15H2,2-4H3,(H,26,28)
InChIKeyAJOBZUBTCAJJAW-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.26
Rot. Bonds8

About 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide

2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide (PubChem CID 123144502) has the molecular formula C23H36BN3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
PubChem CID123144502
Molecular FormulaC23H36BN3O3
Molecular Weight413.37 g/mol
Exact Mass413.28
IUPAC Name2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
SMILESC=C(C)c1cccc2c1OB(O)C(NC(=O)CC1CCC(NCCN(C)C)CC1)C2
InChIInChI=1S/C23H36BN3O3/c1-16(2)20-7-5-6-18-15-21(24(29)30-23(18)20)26-22(28)14-17-8-10-19(11-9-17)25-12-13-27(3)4/h5-7,17,19,21,25,29H,1,8-15H2,2-4H3,(H,26,28)
InChIKeyAJOBZUBTCAJJAW-UHFFFAOYSA-N
XLogP2.26
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Taniborbactam
CID 76902493
(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900596
(R)-2-hydroxy-3-(2-(trans-4-(2-(methylamino)ethylamino)cyclohexyl)acetamido)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 76902684
Taniborbactam, (S)-
CID 90205317
4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 145329065
5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 145329122
5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 145329211
N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide
CID 145329218
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 145329241
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 145329357
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 147209118
5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 149213922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide?
The IUPAC name of 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide (CID 123144502) is 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide is C=C(C)c1cccc2c1OB(O)C(NC(=O)CC1CCC(NCCN(C)C)CC1)C2.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide?
The InChIKey is AJOBZUBTCAJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BN3O3/c1-16(2)20-7-5-6-18-15-21(24(29)30-23(18)20)26-22(28)14-17-8-10-19(11-9-17)25-12-13-27(3)4/h5-7,17,19,21,25,29H,1,8-15H2,2-4H3,(H,26,28).
What are the key properties of 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide?
2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide has a molecular weight of 413.37 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide is sourced from PubChem (CID 123144502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).