3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide

C22H30BrNO3 — CID 55632666

IUPAC3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCCCOc1ccc(CNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1OC
InChIInChI=1S/C22H30BrNO3/c1-3-6-27-18-5-4-15(8-19(18)26-2)13-24-20(25)21-9-16-7-17(10-21)12-22(23,11-16)14-21/h4-5,8,16-17H,3,6-7,9-14H2,1-2H3,(H,24,25)
InChIKeyYWLHKOIWMBBGNU-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.83
Rot. Bonds7

About 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide

3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide (PubChem CID 55632666) has the molecular formula C22H30BrNO3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
PubChem CID55632666
Molecular FormulaC22H30BrNO3
Molecular Weight436.39 g/mol
Exact Mass435.14
IUPAC Name3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCCCOc1ccc(CNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1OC
InChIInChI=1S/C22H30BrNO3/c1-3-6-27-18-5-4-15(8-19(18)26-2)13-24-20(25)21-9-16-7-17(10-21)12-22(23,11-16)14-21/h4-5,8,16-17H,3,6-7,9-14H2,1-2H3,(H,24,25)
InChIKeyYWLHKOIWMBBGNU-UHFFFAOYSA-N
XLogP4.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306449
(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
CID 98367386
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
N-[2-[(3-methoxy-4-propoxyphenyl)methylamino]ethyl]acetamide
CID 82364748
N-[(3-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine
CID 29225745
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
methyl 4-[(3-methoxy-4-propoxyphenyl)methylcarbamoyl]benzoate
CID 46409549

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide (CID 55632666) is 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide is CCCOc1ccc(CNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1OC.
What is the InChIKey of 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide?
The InChIKey is YWLHKOIWMBBGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrNO3/c1-3-6-27-18-5-4-15(8-19(18)26-2)13-24-20(25)21-9-16-7-17(10-21)12-22(23,11-16)14-21/h4-5,8,16-17H,3,6-7,9-14H2,1-2H3,(H,24,25).
What are the key properties of 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide?
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide has a molecular weight of 436.39 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 55632666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).