(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide

C20H25BrN2O3 — CID 98464635

IUPAC(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide
SMILESCc1cc(OCC(N)=O)ccc1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H25BrN2O3/c1-12-4-15(26-10-17(22)24)2-3-16(12)23-18(25)19-6-13-5-14(7-19)9-20(21,8-13)11-19/h2-4,13-14H,5-11H2,1H3,(H2,22,24)(H,23,25)/t13-,14-,19?,20?/m1/s1
InChIKeyOLJCUARHWITMMZ-RCRDTURJSA-N
MW421.34 g/mol
LogP3.53
Rot. Bonds5

About (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide

(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide (PubChem CID 98464635) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide
PubChem CID98464635
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide
SMILESCc1cc(OCC(N)=O)ccc1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H25BrN2O3/c1-12-4-15(26-10-17(22)24)2-3-16(12)23-18(25)19-6-13-5-14(7-19)9-20(21,8-13)11-19/h2-4,13-14H,5-11H2,1H3,(H2,22,24)(H,23,25)/t13-,14-,19?,20?/m1/s1
InChIKeyOLJCUARHWITMMZ-RCRDTURJSA-N
XLogP3.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate
CID 55916613
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate
CID 75364434
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 51092369
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 98161860
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide (CID 98464635) is (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide is Cc1cc(OCC(N)=O)ccc1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide?
The InChIKey is OLJCUARHWITMMZ-RCRDTURJSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-12-4-15(26-10-17(22)24)2-3-16(12)23-18(25)19-6-13-5-14(7-19)9-20(21,8-13)11-19/h2-4,13-14H,5-11H2,1H3,(H2,22,24)(H,23,25)/t13-,14-,19?,20?/m1/s1.
What are the key properties of (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide?
(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide has a molecular weight of 421.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide is sourced from PubChem (CID 98464635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).