N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride

C15H22Cl2N4O — CID 120509004

IUPACN-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
SMILESCc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1ccccn1.Cl.Cl
InChIInChI=1S/C15H20N4O.2ClH/c1-10(9-16)18-15(20)13-8-11(2)19(12(13)3)14-6-4-5-7-17-14;;/h4-8,10H,9,16H2,1-3H3,(H,18,20);2*1H/t10-;;/m0../s1
InChIKeyPMLJIVNZOPWXJM-XRIOVQLTSA-N
MW345.27 g/mol
LogP2.41
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride

N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride (PubChem CID 120509004) has the molecular formula C15H22Cl2N4O and a molecular weight of 345.27 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
PubChem CID120509004
Molecular FormulaC15H22Cl2N4O
Molecular Weight345.27 g/mol
Exact Mass344.12
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
SMILESCc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1ccccn1.Cl.Cl
InChIInChI=1S/C15H20N4O.2ClH/c1-10(9-16)18-15(20)13-8-11(2)19(12(13)3)14-6-4-5-7-17-14;;/h4-8,10H,9,16H2,1-3H3,(H,18,20);2*1H/t10-;;/m0../s1
InChIKeyPMLJIVNZOPWXJM-XRIOVQLTSA-N
XLogP2.41
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119996973
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360329
(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid
CID 119364267
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120654138
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 120507388
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634896
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 111119746
2,5-dimethyl-N-(piperidin-3-ylmethyl)-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119463102
2,5-dimethyl-N-(4-methyl-2-morpholin-4-ylpentyl)-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55734741

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride (CID 120509004) is N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride is Cc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1ccccn1.Cl.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride?
The InChIKey is PMLJIVNZOPWXJM-XRIOVQLTSA-N. The full InChI is InChI=1S/C15H20N4O.2ClH/c1-10(9-16)18-15(20)13-8-11(2)19(12(13)3)14-6-4-5-7-17-14;;/h4-8,10H,9,16H2,1-3H3,(H,18,20);2*1H/t10-;;/m0../s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride?
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride has a molecular weight of 345.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120509004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).