[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone

C18H29N3O2 — CID 77086648

IUPAC[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
SMILESCN(CCO)c1ccc(C(=O)N2CCCC(N(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-19(2)16-5-4-11-21(12-10-16)18(23)15-6-8-17(9-7-15)20(3)13-14-22/h6-9,16,22H,4-5,10-14H2,1-3H3
InChIKeySKFLQRMMMNPFIX-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.67
Rot. Bonds5

About [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone

[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone (PubChem CID 77086648) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
PubChem CID77086648
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
SMILESCN(CCO)c1ccc(C(=O)N2CCCC(N(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-19(2)16-5-4-11-21(12-10-16)18(23)15-6-8-17(9-7-15)20(3)13-14-22/h6-9,16,22H,4-5,10-14H2,1-3H3
InChIKeySKFLQRMMMNPFIX-UHFFFAOYSA-N
XLogP1.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone with MolForge

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Related Compounds

[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
CID 77094453
N-[4-[4-(dimethylamino)azepane-1-carbonyl]phenyl]acetamide
CID 136536271
[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97135817
(3-aminopiperidin-1-yl)-[4-[methyl(propyl)amino]phenyl]methanone
CID 119381942
[4-(methylamino)piperidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 119564141
(4-aminopiperidin-1-yl)-[4-[butyl(methyl)amino]phenyl]methanone;dihydrochloride
CID 119374740
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 100636861
[4-(ethylaminomethyl)piperidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone
CID 119648502
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
(3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95712034
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone?
The IUPAC name of [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone (CID 77086648) is [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone.
What is the SMILES notation for [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone?
The canonical SMILES for [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone is CN(CCO)c1ccc(C(=O)N2CCCC(N(C)C)CC2)cc1.
What is the InChIKey of [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone?
The InChIKey is SKFLQRMMMNPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-19(2)16-5-4-11-21(12-10-16)18(23)15-6-8-17(9-7-15)20(3)13-14-22/h6-9,16,22H,4-5,10-14H2,1-3H3.
What are the key properties of [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone?
[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone has a molecular weight of 319.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone is sourced from PubChem (CID 77086648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).