N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride

C18H28ClN3O3S — CID 119602474

IUPACN-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
SMILESCOCCNC(=O)CSc1ccccc1C(=O)NC1CCCC1CN.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-24-10-9-20-17(22)12-25-16-8-3-2-6-14(16)18(23)21-15-7-4-5-13(15)11-19;/h2-3,6,8,13,15H,4-5,7,9-12,19H2,1H3,(H,20,22)(H,21,23);1H
InChIKeyNWCHBUJOCPPFON-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.82
Rot. Bonds9

About N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride

N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride (PubChem CID 119602474) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
PubChem CID119602474
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
SMILESCOCCNC(=O)CSc1ccccc1C(=O)NC1CCCC1CN.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-24-10-9-20-17(22)12-25-16-8-3-2-6-14(16)18(23)21-15-7-4-5-13(15)11-19;/h2-3,6,8,13,15H,4-5,7,9-12,19H2,1H3,(H,20,22)(H,21,23);1H
InChIKeyNWCHBUJOCPPFON-UHFFFAOYSA-N
XLogP1.82
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-(2-amino-2-oxoethyl)sulfanylbenzamide
CID 119600661
N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119602483
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605607
N-(2-amino-2-methylpropyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119627706
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 71914780
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 119484876
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119600745
N-[2-(aminomethyl)cyclopentyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 119602591
N-(2-methoxyethyl)-2-[2-(4-methylpiperidine-1-carbonyl)phenyl]sulfanylacetamide
CID 34742424
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(piperidin-3-ylmethyl)benzamide
CID 119461768
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 119600746

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride (CID 119602474) is N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride is COCCNC(=O)CSc1ccccc1C(=O)NC1CCCC1CN.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The InChIKey is NWCHBUJOCPPFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-24-10-9-20-17(22)12-25-16-8-3-2-6-14(16)18(23)21-15-7-4-5-13(15)11-19;/h2-3,6,8,13,15H,4-5,7,9-12,19H2,1H3,(H,20,22)(H,21,23);1H.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride is sourced from PubChem (CID 119602474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).