N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C20H31N3O2 — CID 134089955

IUPACN-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCN(CC1CC(C(C)(C)C)NN1)C(=O)C1CCOc2ccccc2C1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)15-9-10-25-17-8-6-5-7-14(17)11-15/h5-8,15-16,18,21-22H,9-13H2,1-4H3
InChIKeyUCNMRNPBDUFBND-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.37
Rot. Bonds3

About N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 134089955) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID134089955
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCN(CC1CC(C(C)(C)C)NN1)C(=O)C1CCOc2ccccc2C1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)15-9-10-25-17-8-6-5-7-14(17)11-15/h5-8,15-16,18,21-22H,9-13H2,1-4H3
InChIKeyUCNMRNPBDUFBND-UHFFFAOYSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide with MolForge

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Related Compounds

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72863180
(4R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272735
(4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97275431
N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 133264603
N-[(3-chlorocyclobutyl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127677
(3R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 97126150
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 72876370
1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea
CID 134086431
(4S)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446027
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028
N-[(2-bromophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46420250
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24515244

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 134089955) is N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is CN(CC1CC(C(C)(C)C)NN1)C(=O)C1CCOc2ccccc2C1.
What is the InChIKey of N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is UCNMRNPBDUFBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)15-9-10-25-17-8-6-5-7-14(17)11-15/h5-8,15-16,18,21-22H,9-13H2,1-4H3.
What are the key properties of N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 134089955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).