N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride

C20H28ClN3O4 — CID 119610803

IUPACN-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C20H27N3O4.ClH/c21-12-13-3-1-2-4-16(13)22-19(24)15-7-8-23(20(15)25)14-5-6-17-18(11-14)27-10-9-26-17;/h5-6,11,13,15-16H,1-4,7-10,12,21H2,(H,22,24);1H
InChIKeyBWSIBDYIJNORPA-UHFFFAOYSA-N
MW409.91 g/mol
LogP1.87
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119610803) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID119610803
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C20H27N3O4.ClH/c21-12-13-3-1-2-4-16(13)22-19(24)15-7-8-23(20(15)25)14-5-6-17-18(11-14)27-10-9-26-17;/h5-6,11,13,15-16H,1-4,7-10,12,21H2,(H,22,24);1H
InChIKeyBWSIBDYIJNORPA-UHFFFAOYSA-N
XLogP1.87
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119566588
N-[2-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119604411
N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119666731
(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119942820
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120615547
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 120580781
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119602507
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S,2S)-2-methylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 51876272
N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119589879
N-[2-(aminomethyl)cyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119605313
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 154833350

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride (CID 119610803) is N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is BWSIBDYIJNORPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.ClH/c21-12-13-3-1-2-4-16(13)22-19(24)15-7-8-23(20(15)25)14-5-6-17-18(11-14)27-10-9-26-17;/h5-6,11,13,15-16H,1-4,7-10,12,21H2,(H,22,24);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 409.91 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119610803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).