(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide

C17H27N3O3 — CID 95723564

IUPAC(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC[C@](O)(CN(C)C)CC2)c1
InChIInChI=1S/C17H27N3O3/c1-19(2)13-17(22)8-5-10-20(11-9-17)16(21)18-14-6-4-7-15(12-14)23-3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)/t17-/m1/s1
InChIKeyVQLHDCXYZQJIEK-QGZVFWFLSA-N
MW321.42 g/mol
LogP2.01
Rot. Bonds4

About (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide

(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide (PubChem CID 95723564) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
PubChem CID95723564
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC[C@](O)(CN(C)C)CC2)c1
InChIInChI=1S/C17H27N3O3/c1-19(2)13-17(22)8-5-10-20(11-9-17)16(21)18-14-6-4-7-15(12-14)23-3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)/t17-/m1/s1
InChIKeyVQLHDCXYZQJIEK-QGZVFWFLSA-N
XLogP2.01
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-(3-benzylphenyl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
CID 97283744
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820
N-(3-methoxyphenyl)-4-methyl-4-(methylamino)piperidine-1-carboxamide
CID 115304682
N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 169490453
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
N-(3-methoxyphenyl)-1-prop-2-enyl-1,9-diazaspiro[4.5]decane-9-carboxamide
CID 131661531
N-(3-methoxyphenyl)-4-[methyl(propan-2-yl)amino]piperidine-1-carboxamide
CID 3615404
(3R)-3-hydroxy-N-(3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95784287
N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
CID 47090396
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone
CID 70737813
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
4-tert-butyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113110333

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide?
The IUPAC name of (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide (CID 95723564) is (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide is COc1cccc(NC(=O)N2CCC[C@](O)(CN(C)C)CC2)c1.
What is the InChIKey of (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide?
The InChIKey is VQLHDCXYZQJIEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-19(2)13-17(22)8-5-10-20(11-9-17)16(21)18-14-6-4-7-15(12-14)23-3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)/t17-/m1/s1.
What are the key properties of (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide?
(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 95723564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).