N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride

C22H28ClN3O3 — CID 119654477

IUPACN-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-22(2,13-23)14-25(3)21(27)16-8-6-9-17(11-16)24-20(26)19-12-15-7-4-5-10-18(15)28-19;/h4-11,19H,12-14,23H2,1-3H3,(H,24,26);1H
InChIKeySAEUIZJGVBUQCT-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.11
Rot. Bonds6

About N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride

N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 119654477) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID119654477
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-22(2,13-23)14-25(3)21(27)16-8-6-9-17(11-16)24-20(26)19-12-15-7-4-5-10-18(15)28-19;/h4-11,19H,12-14,23H2,1-3H3,(H,24,26);1H
InChIKeySAEUIZJGVBUQCT-UHFFFAOYSA-N
XLogP3.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride (CID 119654477) is N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride is CN(CC(C)(C)CN)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1.Cl.
What is the InChIKey of N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is SAEUIZJGVBUQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-22(2,13-23)14-25(3)21(27)16-8-6-9-17(11-16)24-20(26)19-12-15-7-4-5-10-18(15)28-19;/h4-11,19H,12-14,23H2,1-3H3,(H,24,26);1H.
What are the key properties of N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride?
N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 119654477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).