N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride

C30H45BClN3O5 — CID 167595966

IUPACN-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride
SMILESCOc1ccc(C(=O)N[C@@H]2CCC[C@H](CB(C)O)C2)cc1.COc1ccc(C(=O)N[C@@H]2CCC[C@H](N)C2)cc1.Cl
InChIInChI=1S/C16H24BNO3.C14H20N2O2.ClH/c1-17(20)11-12-4-3-5-14(10-12)18-16(19)13-6-8-15(21-2)9-7-13;1-18-13-7-5-10(6-8-13)14(17)16-12-4-2-3-11(15)9-12;/h6-9,12,14,20H,3-5,10-11H2,1-2H3,(H,18,19);5-8,11-12H,2-4,9,15H2,1H3,(H,16,17);1H/t12-,14+;11-,12+;/m00./s1
InChIKeyHJVJVIOYPOBXCO-PQYAFOGCSA-N
MW573.97 g/mol
LogP4.71
Rot. Bonds8

About N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride

N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride (PubChem CID 167595966) has the molecular formula C30H45BClN3O5 and a molecular weight of 573.97 g/mol. Its IUPAC name is N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride.

Molecular Properties

Compound NameN-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride
PubChem CID167595966
Molecular FormulaC30H45BClN3O5
Molecular Weight573.97 g/mol
Exact Mass573.31
IUPAC NameN-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride
SMILESCOc1ccc(C(=O)N[C@@H]2CCC[C@H](CB(C)O)C2)cc1.COc1ccc(C(=O)N[C@@H]2CCC[C@H](N)C2)cc1.Cl
InChIInChI=1S/C16H24BNO3.C14H20N2O2.ClH/c1-17(20)11-12-4-3-5-14(10-12)18-16(19)13-6-8-15(21-2)9-7-13;1-18-13-7-5-10(6-8-13)14(17)16-12-4-2-3-11(15)9-12;/h6-9,12,14,20H,3-5,10-11H2,1-2H3,(H,18,19);5-8,11-12H,2-4,9,15H2,1H3,(H,16,17);1H/t12-,14+;11-,12+;/m00./s1
InChIKeyHJVJVIOYPOBXCO-PQYAFOGCSA-N
XLogP4.71
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.97
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid
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N-[(1S,3R)-3-aminocyclohexyl]benzamide
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N-(4-chlorocyclohexyl)-4-methoxybenzamide
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CID 119456903
2-amino-N-(3-ethylcyclohexyl)-5-methoxybenzamide
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4-N-cyclohexyl-1-N-[2-(4-methoxyphenoxy)ethyl]benzene-1,4-dicarboxamide
CID 109044769
4-methoxy-N-(2-oxoazepan-4-yl)benzamide
CID 19090438
N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103691139
4-(2-aminoethyl)-N-(3-ethylcyclohexyl)benzamide
CID 64748627

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride?
The IUPAC name of N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride (CID 167595966) is N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride.
What is the SMILES notation for N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride?
The canonical SMILES for N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride is COc1ccc(C(=O)N[C@@H]2CCC[C@H](CB(C)O)C2)cc1.COc1ccc(C(=O)N[C@@H]2CCC[C@H](N)C2)cc1.Cl.
What is the InChIKey of N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride?
The InChIKey is HJVJVIOYPOBXCO-PQYAFOGCSA-N. The full InChI is InChI=1S/C16H24BNO3.C14H20N2O2.ClH/c1-17(20)11-12-4-3-5-14(10-12)18-16(19)13-6-8-15(21-2)9-7-13;1-18-13-7-5-10(6-8-13)14(17)16-12-4-2-3-11(15)9-12;/h6-9,12,14,20H,3-5,10-11H2,1-2H3,(H,18,19);5-8,11-12H,2-4,9,15H2,1H3,(H,16,17);1H/t12-,14+;11-,12+;/m00./s1.
What are the key properties of N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride?
N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride has a molecular weight of 573.97 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride is sourced from PubChem (CID 167595966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).