N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide

C21H28N4O2 — CID 128633399

IUPACN-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide
SMILESCn1ccnc1C1CC(NC(=O)N2CCCc3ccccc3CC2)CCO1
InChIInChI=1S/C21H28N4O2/c1-24-13-10-22-20(24)19-15-18(9-14-27-19)23-21(26)25-11-4-7-16-5-2-3-6-17(16)8-12-25/h2-3,5-6,10,13,18-19H,4,7-9,11-12,14-15H2,1H3,(H,23,26)
InChIKeyVSZRLZSJYXOGGM-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.84
Rot. Bonds2

About N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide

N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide (PubChem CID 128633399) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide
PubChem CID128633399
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide
SMILESCn1ccnc1C1CC(NC(=O)N2CCCc3ccccc3CC2)CCO1
InChIInChI=1S/C21H28N4O2/c1-24-13-10-22-20(24)19-15-18(9-14-27-19)23-21(26)25-11-4-7-16-5-2-3-6-17(16)8-12-25/h2-3,5-6,10,13,18-19H,4,7-9,11-12,14-15H2,1H3,(H,23,26)
InChIKeyVSZRLZSJYXOGGM-UHFFFAOYSA-N
XLogP2.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128688876
cis-(1R,3S)-1,2,2,3-tetramethyl-N-[2-(1-methylimidazol-2-yl)oxan-4-yl]cyclopentane-1-carboxamide
CID 128665226
N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-3-(1-methylimidazol-2-yl)pyrrolidine-1-carboxamide
CID 127666931
2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026459
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 97125171
N-(4-tert-butylcycloheptyl)-3-(1-methylimidazol-2-yl)pyrrolidine-1-carboxamide
CID 127982606
N-(1,2,3,4-tetrahydronaphthalen-2-yl)morpholine-4-carboxamide
CID 115599477
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120871104
(2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid
CID 124709720
N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 54412767
(2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride
CID 155858673
N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47048730

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide (CID 128633399) is N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide is Cn1ccnc1C1CC(NC(=O)N2CCCc3ccccc3CC2)CCO1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide?
The InChIKey is VSZRLZSJYXOGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24-13-10-22-20(24)19-15-18(9-14-27-19)23-21(26)25-11-4-7-16-5-2-3-6-17(16)8-12-25/h2-3,5-6,10,13,18-19H,4,7-9,11-12,14-15H2,1H3,(H,23,26).
What are the key properties of N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide?
N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)oxan-4-yl]-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide is sourced from PubChem (CID 128633399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).