1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride

C17H26Cl2N4O — CID 160837655

IUPAC1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride
SMILESCl.Cl.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCN(C)c1ccccc1
InChIInChI=1S/C17H24N4O.2ClH/c1-18-16-10-6-13-21(16)17(22)14-19-11-7-12-20(2)15-8-4-3-5-9-15;;/h3-5,8-9,16,19H,6-7,10-14H2,2H3;2*1H/t16-;;/m0../s1
InChIKeyBQCAOXJMZPAEPM-SQKCAUCHSA-N
MW373.33 g/mol
LogP2.81
Rot. Bonds7

About 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride

1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride (PubChem CID 160837655) has the molecular formula C17H26Cl2N4O and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride
PubChem CID160837655
Molecular FormulaC17H26Cl2N4O
Molecular Weight373.33 g/mol
Exact Mass372.15
IUPAC Name1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride
SMILESCl.Cl.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCN(C)c1ccccc1
InChIInChI=1S/C17H24N4O.2ClH/c1-18-16-10-6-13-21(16)17(22)14-19-11-7-12-20(2)15-8-4-3-5-9-15;;/h3-5,8-9,16,19H,6-7,10-14H2,2H3;2*1H/t16-;;/m0../s1
InChIKeyBQCAOXJMZPAEPM-SQKCAUCHSA-N
XLogP2.81
TPSA39.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride
CID 160685176
N-cyclopropyl-N-methyl-2-[3-(N-methylanilino)propylamino]acetamide
CID 61488484
3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone
CID 159970040
N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N'-phenylpropane-1,3-diamine
CID 62655954
3-methyl-N-[3-(N-methylanilino)propyl]piperidine-1-carboxamide
CID 115583169
N-butyl-2-[3-(N-methylanilino)propylamino]acetamide
CID 60693948
1-acetyl-N-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxamide
CID 86911818
N-(2-methoxyethyl)-2-[3-(N-methylanilino)propylamino]acetamide
CID 60693730
(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 94782843
N-(2-cyanoethyl)-2-[3-(N-methylanilino)propylamino]acetamide
CID 28573424
5-[3-(N-methylanilino)propylamino]pentanoic acid
CID 103232553
1-amino-N-[3-(N-methylanilino)propyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119831631

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride?
The IUPAC name of 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride (CID 160837655) is 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride?
The canonical SMILES for 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride is Cl.Cl.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCN(C)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride?
The InChIKey is BQCAOXJMZPAEPM-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H24N4O.2ClH/c1-18-16-10-6-13-21(16)17(22)14-19-11-7-12-20(2)15-8-4-3-5-9-15;;/h3-5,8-9,16,19H,6-7,10-14H2,2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride?
1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride has a molecular weight of 373.33 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride is sourced from PubChem (CID 160837655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).