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

C22H33BN2O3 — CID 90214895

IUPACN-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide
SMILESC=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCC)CC1)C2
InChIInChI=1S/C22H33BN2O3/c1-4-12-24-18-10-8-16(9-11-18)13-21(26)25-20-14-17-6-5-7-19(15(2)3)22(17)28-23(20)27/h5-7,16,18,20,24,27H,2,4,8-14H2,1,3H3,(H,25,26)/t16?,18?,20-/m0/s1
InChIKeyJDTIUXQPISMVJY-NLPFYKDJSA-N
MW384.33 g/mol
LogP3.11
Rot. Bonds7

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

N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide (PubChem CID 90214895) has the molecular formula C22H33BN2O3 and a molecular weight of 384.33 g/mol. Its IUPAC name is N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide
PubChem CID90214895
Molecular FormulaC22H33BN2O3
Molecular Weight384.33 g/mol
Exact Mass384.26
IUPAC NameN-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide
SMILESC=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCC)CC1)C2
InChIInChI=1S/C22H33BN2O3/c1-4-12-24-18-10-8-16(9-11-18)13-21(26)25-20-14-17-6-5-7-19(15(2)3)22(17)28-23(20)27/h5-7,16,18,20,24,27H,2,4,8-14H2,1,3H3,(H,25,26)/t16?,18?,20-/m0/s1
InChIKeyJDTIUXQPISMVJY-NLPFYKDJSA-N
XLogP3.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide?
The IUPAC name of N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide (CID 90214895) is N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide.
What is the SMILES notation for N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide?
The canonical SMILES for N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide is C=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCC)CC1)C2.
What is the InChIKey of N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide?
The InChIKey is JDTIUXQPISMVJY-NLPFYKDJSA-N. The full InChI is InChI=1S/C22H33BN2O3/c1-4-12-24-18-10-8-16(9-11-18)13-21(26)25-20-14-17-6-5-7-19(15(2)3)22(17)28-23(20)27/h5-7,16,18,20,24,27H,2,4,8-14H2,1,3H3,(H,25,26)/t16?,18?,20-/m0/s1.
What are the key properties of N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide?
N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide has a molecular weight of 384.33 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide is sourced from PubChem (CID 90214895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).