(4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide

C17H28N4O2 — CID 126448105

IUPAC(4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide
SMILESCN(C)[C@H]1CCCN(C(=O)NCCCOc2cccnc2)CC1
InChIInChI=1S/C17H28N4O2/c1-20(2)15-6-4-11-21(12-8-15)17(22)19-10-5-13-23-16-7-3-9-18-14-16/h3,7,9,14-15H,4-6,8,10-13H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyCRKINXJUDBNKCU-HNNXBMFYSA-N
MW320.44 g/mol
LogP1.98
Rot. Bonds6

About (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide

(4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide (PubChem CID 126448105) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide
PubChem CID126448105
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide
SMILESCN(C)[C@H]1CCCN(C(=O)NCCCOc2cccnc2)CC1
InChIInChI=1S/C17H28N4O2/c1-20(2)15-6-4-11-21(12-8-15)17(22)19-10-5-13-23-16-7-3-9-18-14-16/h3,7,9,14-15H,4-6,8,10-13H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyCRKINXJUDBNKCU-HNNXBMFYSA-N
XLogP1.98
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea
CID 97060602
(3R)-3-(dimethylamino)-N-[2-(4-methoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 95598534
2-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)propanamide
CID 119060315
N-[3-(4-methylphenoxy)propyl]azepane-1-carboxamide
CID 108881332
2-[(3S)-oxan-3-yl]-N-(3-pyridin-3-yloxypropyl)acetamide
CID 126425334
N-[(4-fluorophenyl)methyl]-4-(2-pyridin-3-yloxyethyl)piperidine-1-carboxamide
CID 53151043
N-[1-(butylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 127165622
N-[3-(4-tert-butylphenoxy)propyl]pyrrolidine-1-carboxamide
CID 108882798
1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone
CID 129335291
N-benzyl-4-pyridin-3-yloxypiperidine-1-carboxamide
CID 90566130
(2S)-1-(3-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxylic acid
CID 110837105
(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97059507

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide?
The IUPAC name of (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide (CID 126448105) is (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide?
The canonical SMILES for (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide is CN(C)[C@H]1CCCN(C(=O)NCCCOc2cccnc2)CC1.
What is the InChIKey of (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide?
The InChIKey is CRKINXJUDBNKCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-20(2)15-6-4-11-21(12-8-15)17(22)19-10-5-13-23-16-7-3-9-18-14-16/h3,7,9,14-15H,4-6,8,10-13H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide?
(4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide is sourced from PubChem (CID 126448105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).