N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride

C22H28ClN3O3 — CID 119570163

IUPACN-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-3-22(4-2,14-23)25-20(26)16-9-7-10-17(12-16)24-21(27)19-13-15-8-5-6-11-18(15)28-19;/h5-12,19H,3-4,13-14,23H2,1-2H3,(H,24,27)(H,25,26);1H
InChIKeyVZBDOVJOBTUSGM-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.30
Rot. Bonds7

About N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride

N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 119570163) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID119570163
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-3-22(4-2,14-23)25-20(26)16-9-7-10-17(12-16)24-21(27)19-13-15-8-5-6-11-18(15)28-19;/h5-12,19H,3-4,13-14,23H2,1-2H3,(H,24,27)(H,25,26);1H
InChIKeyVZBDOVJOBTUSGM-UHFFFAOYSA-N
XLogP3.30
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1-amino-2-cyclopropylpropan-2-yl)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119573903
N-[3-(3-aminopropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119406678
N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119654477
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]butanoic acid
CID 120523389
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18140061
N-[3-[ethyl(2-methylprop-2-enyl)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 87003658
N-[3-(aminomethyl)pentan-3-yl]-3-(dimethylcarbamoylamino)benzamide;hydrochloride
CID 119571010
(2R)-N-(3-acetamidophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41045133
ethyl 4-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]piperidine-1-carboxylate
CID 55821307
N-[3-(piperidin-3-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119461957
N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55793040
2-[1-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]cyclobutyl]acetic acid
CID 120522109

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride (CID 119570163) is N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride is CCC(CC)(CN)NC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1.Cl.
What is the InChIKey of N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is VZBDOVJOBTUSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-3-22(4-2,14-23)25-20(26)16-9-7-10-17(12-16)24-21(27)19-13-15-8-5-6-11-18(15)28-19;/h5-12,19H,3-4,13-14,23H2,1-2H3,(H,24,27)(H,25,26);1H.
What are the key properties of N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride?
N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 119570163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).