N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide

C16H22BrNO3 — CID 114314856

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2(CBr)CCC(C)CC2)c1O
InChIInChI=1S/C16H22BrNO3/c1-11-6-8-16(10-17,9-7-11)18-15(20)12-4-3-5-13(21-2)14(12)19/h3-5,11,19H,6-10H2,1-2H3,(H,18,20)
InChIKeyZZGWDVROCMSGKK-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.47
Rot. Bonds4

About N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide (PubChem CID 114314856) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide
PubChem CID114314856
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2(CBr)CCC(C)CC2)c1O
InChIInChI=1S/C16H22BrNO3/c1-11-6-8-16(10-17,9-7-11)18-15(20)12-4-3-5-13(21-2)14(12)19/h3-5,11,19H,6-10H2,1-2H3,(H,18,20)
InChIKeyZZGWDVROCMSGKK-UHFFFAOYSA-N
XLogP3.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide
CID 114315089
2-[1-[(2-hydroxy-3-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 64672584
2-hydroxy-3-methoxy-N-[(4-methylcyclohexyl)methyl]benzamide
CID 61380888
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-difluorobenzamide
CID 114315081
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide
CID 114314847
N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide
CID 114315093
2-hydroxy-3-methoxy-N-(4-methylpiperidin-4-yl)benzamide
CID 114696306
N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methylthiophene-3-carboxamide
CID 113275709
1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 114343273
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-ethoxybenzamide
CID 63765711
2-hydroxy-3-methoxy-N-(3-methylcyclohexyl)benzamide
CID 43244115
1-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341402

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide (CID 114314856) is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide is COc1cccc(C(=O)NC2(CBr)CCC(C)CC2)c1O.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide?
The InChIKey is ZZGWDVROCMSGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11-6-8-16(10-17,9-7-11)18-15(20)12-4-3-5-13(21-2)14(12)19/h3-5,11,19H,6-10H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide has a molecular weight of 356.26 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 114314856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).