N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide

C17H23N3O — CID 120507388

IUPACN-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
SMILESCc1cccc(-n2c(C)cc(C(=O)N[C@@H](C)CN)c2C)c1
InChIInChI=1S/C17H23N3O/c1-11-6-5-7-15(8-11)20-13(3)9-16(14(20)4)17(21)19-12(2)10-18/h5-9,12H,10,18H2,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyUIFWWEKEQLYHMA-LBPRGKRZSA-N
MW285.39 g/mol
LogP2.48
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide

N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide (PubChem CID 120507388) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
PubChem CID120507388
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
SMILESCc1cccc(-n2c(C)cc(C(=O)N[C@@H](C)CN)c2C)c1
InChIInChI=1S/C17H23N3O/c1-11-6-5-7-15(8-11)20-13(3)9-16(14(20)4)17(21)19-12(2)10-18/h5-9,12H,10,18H2,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyUIFWWEKEQLYHMA-LBPRGKRZSA-N
XLogP2.48
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-aminopropan-2-yl)-N,2,5-trimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 119583884
1-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 110900842
N-(2-amino-2-methylpropyl)-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119628984
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119502830
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
CID 60582355
N-[[2-(methoxymethyl)phenyl]methyl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 55592812
2,5-dimethyl-1-(3-methylphenyl)-N-(2-piperazin-1-ylethyl)pyrrole-3-carboxamide
CID 119447744

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide (CID 120507388) is N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide is Cc1cccc(-n2c(C)cc(C(=O)N[C@@H](C)CN)c2C)c1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide?
The InChIKey is UIFWWEKEQLYHMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O/c1-11-6-5-7-15(8-11)20-13(3)9-16(14(20)4)17(21)19-12(2)10-18/h5-9,12H,10,18H2,1-4H3,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide?
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 120507388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).