2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

C19H30BN3O3 — CID 90214884

IUPAC2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCN)CC1)C2
InChIInChI=1S/C19H30BN3O3/c1-13-3-2-4-15-12-17(20(25)26-19(13)15)23-18(24)11-14-5-7-16(8-6-14)22-10-9-21/h2-4,14,16-17,22,25H,5-12,21H2,1H3,(H,23,24)/t14?,16?,17-/m0/s1
InChIKeyGRWNXAXGCUATJD-PREGVCBESA-N
MW359.28 g/mol
LogP0.93
Rot. Bonds6

About 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (PubChem CID 90214884) has the molecular formula C19H30BN3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
PubChem CID90214884
Molecular FormulaC19H30BN3O3
Molecular Weight359.28 g/mol
Exact Mass359.24
IUPAC Name2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCN)CC1)C2
InChIInChI=1S/C19H30BN3O3/c1-13-3-2-4-15-12-17(20(25)26-19(13)15)23-18(24)11-14-5-7-16(8-6-14)22-10-9-21/h2-4,14,16-17,22,25H,5-12,21H2,1H3,(H,23,24)/t14?,16?,17-/m0/s1
InChIKeyGRWNXAXGCUATJD-PREGVCBESA-N
XLogP0.93
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The IUPAC name of 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (CID 90214884) is 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.
What is the SMILES notation for 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The canonical SMILES for 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is Cc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCN)CC1)C2.
What is the InChIKey of 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The InChIKey is GRWNXAXGCUATJD-PREGVCBESA-N. The full InChI is InChI=1S/C19H30BN3O3/c1-13-3-2-4-15-12-17(20(25)26-19(13)15)23-18(24)11-14-5-7-16(8-6-14)22-10-9-21/h2-4,14,16-17,22,25H,5-12,21H2,1H3,(H,23,24)/t14?,16?,17-/m0/s1.
What are the key properties of 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide has a molecular weight of 359.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is sourced from PubChem (CID 90214884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).