N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide

C19H21N3O2 — CID 125442659

IUPACN-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1=Cc2ccccc2OC=C1)c1nccn1C
InChIInChI=1S/C19H21N3O2/c1-13(2)17(18-20-9-10-22(18)3)21-19(23)15-8-11-24-16-7-5-4-6-14(16)12-15/h4-13,17H,1-3H3,(H,21,23)/t17-/m1/s1
InChIKeyVGNMJFOMZQYJAJ-QGZVFWFLSA-N
MW323.40 g/mol
LogP3.22
Rot. Bonds4

About N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide

N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide (PubChem CID 125442659) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide
PubChem CID125442659
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1=Cc2ccccc2OC=C1)c1nccn1C
InChIInChI=1S/C19H21N3O2/c1-13(2)17(18-20-9-10-22(18)3)21-19(23)15-8-11-24-16-7-5-4-6-14(16)12-15/h4-13,17H,1-3H3,(H,21,23)/t17-/m1/s1
InChIKeyVGNMJFOMZQYJAJ-QGZVFWFLSA-N
XLogP3.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 125446155
N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
CID 125441329
N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 122562082
N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]prop-2-enamide
CID 166406040
4-chloro-1-methyl-N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrrole-2-carboxamide
CID 125437179
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 96581220
4-(4-amino-3-pyridinyl)-N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]benzamide
CID 126432546
N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 95197106
N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 124849944
N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 124849945
2-(2-methoxyethoxy)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]acetamide
CID 118787632
3-hydroxy-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]azetidine-1-carboxamide
CID 122560977

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide (CID 125442659) is N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide is CC(C)[C@@H](NC(=O)C1=Cc2ccccc2OC=C1)c1nccn1C.
What is the InChIKey of N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide?
The InChIKey is VGNMJFOMZQYJAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13(2)17(18-20-9-10-22(18)3)21-19(23)15-8-11-24-16-7-5-4-6-14(16)12-15/h4-13,17H,1-3H3,(H,21,23)/t17-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide?
N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 125442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).