(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide

C19H30N2O3 — CID 97283598

IUPAC(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)N1CCCCC[C@@H]1CO
InChIInChI=1S/C19H30N2O3/c1-19(2,3)14-9-10-17(24-4)16(12-14)20-18(23)21-11-7-5-6-8-15(21)13-22/h9-10,12,15,22H,5-8,11,13H2,1-4H3,(H,20,23)/t15-/m1/s1
InChIKeyGGGMJVPISTYKDM-OAHLLOKOSA-N
MW334.46 g/mol
LogP3.76
Rot. Bonds3

About (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide

(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide (PubChem CID 97283598) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
PubChem CID97283598
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)N1CCCCC[C@@H]1CO
InChIInChI=1S/C19H30N2O3/c1-19(2,3)14-9-10-17(24-4)16(12-14)20-18(23)21-11-7-5-6-8-15(21)13-22/h9-10,12,15,22H,5-8,11,13H2,1-4H3,(H,20,23)/t15-/m1/s1
InChIKeyGGGMJVPISTYKDM-OAHLLOKOSA-N
XLogP3.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(5-bromo-2-methoxyphenyl)-2-ethylpiperidine-1-carboxamide
CID 97313947
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
N-(5-acetyl-2-ethoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 72902474
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 972974
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 97444411
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
N-(2,5-dimethoxyphenyl)-2-(2-ethylpiperidin-1-yl)-2-oxoacetamide
CID 108511917
N-(5-tert-butyl-2-methoxyphenyl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 7935911
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
N-(2-methoxyphenyl)-2-(2-oxopropyl)pyrrolidine-1-carboxamide
CID 79547105
N-(2-methoxyphenyl)-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316424

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide (CID 97283598) is (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide is COc1ccc(C(C)(C)C)cc1NC(=O)N1CCCCC[C@@H]1CO.
What is the InChIKey of (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide?
The InChIKey is GGGMJVPISTYKDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,3)14-9-10-17(24-4)16(12-14)20-18(23)21-11-7-5-6-8-15(21)13-22/h9-10,12,15,22H,5-8,11,13H2,1-4H3,(H,20,23)/t15-/m1/s1.
What are the key properties of (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide?
(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide is sourced from PubChem (CID 97283598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).