N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride

C21H28ClN3O4 — CID 120937372

IUPACN-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)N2CCCC(NC(=O)c3cc4ccccc4o3)C2)CCOCC1
InChIInChI=1S/C21H27N3O4.ClH/c22-14-21(7-10-27-11-8-21)20(26)24-9-3-5-16(13-24)23-19(25)18-12-15-4-1-2-6-17(15)28-18;/h1-2,4,6,12,16H,3,5,7-11,13-14,22H2,(H,23,25);1H
InChIKeyDKWNIHJXDGOYML-UHFFFAOYSA-N
MW421.93 g/mol
LogP2.33
Rot. Bonds4

About N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride

N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 120937372) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID120937372
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC NameN-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)N2CCCC(NC(=O)c3cc4ccccc4o3)C2)CCOCC1
InChIInChI=1S/C21H27N3O4.ClH/c22-14-21(7-10-27-11-8-21)20(26)24-9-3-5-16(13-24)23-19(25)18-12-15-4-1-2-6-17(15)28-18;/h1-2,4,6,12,16H,3,5,7-11,13-14,22H2,(H,23,25);1H
InChIKeyDKWNIHJXDGOYML-UHFFFAOYSA-N
XLogP2.33
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-2-methylpropanamide;hydrochloride
CID 120929371
N-[4-(aminomethyl)oxan-4-yl]-1-benzofuran-2-carboxamide
CID 106297306
N-[(3R)-piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 93216054
5-[3-(1-benzofuran-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122054283
ethyl 4-(1-benzofuran-2-carbonylamino)piperidine-1-carboxylate
CID 31843225
[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120930200
(3S)-1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 115439749
[4-(aminomethyl)oxan-4-yl]-(3-methoxypiperidin-1-yl)methanone;hydrochloride
CID 120925164
N-[2-(1-benzofuran-2-carbonylamino)cyclohexyl]-1-benzofuran-2-carboxamide
CID 171722189
N-[2-(aminomethyl)cyclopentyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119600706
[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 120934454
[1-(aminomethyl)cyclobutyl]-(1-benzofuran-2-yl)methanone
CID 114737161

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride (CID 120937372) is N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride is Cl.NCC1(C(=O)N2CCCC(NC(=O)c3cc4ccccc4o3)C2)CCOCC1.
What is the InChIKey of N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is DKWNIHJXDGOYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.ClH/c22-14-21(7-10-27-11-8-21)20(26)24-9-3-5-16(13-24)23-19(25)18-12-15-4-1-2-6-17(15)28-18;/h1-2,4,6,12,16H,3,5,7-11,13-14,22H2,(H,23,25);1H.
What are the key properties of N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride?
N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 120937372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).