N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C16H20ClN3O — CID 120505660

IUPACN-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O/c1-10(9-18)19-16(21)15-8-11(2)20(12(15)3)14-6-4-13(17)5-7-14/h4-8,10H,9,18H2,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeyYXVKUEPAXHRXID-JTQLQIEISA-N
MW305.81 g/mol
LogP2.82
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 120505660) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID120505660
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O/c1-10(9-18)19-16(21)15-8-11(2)20(12(15)3)14-6-4-13(17)5-7-14/h4-8,10H,9,18H2,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeyYXVKUEPAXHRXID-JTQLQIEISA-N
XLogP2.82
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.82
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]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 120507388
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
N-(2-amino-1-cyclopropylethyl)-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119612673
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004
N-[(2R)-1-aminopropan-2-yl]-5-chloro-2-fluorobenzamide
CID 104873078
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
N-[(2S)-1-aminopropan-2-yl]-4-chloro-2-fluorobenzamide;hydrochloride
CID 120508532
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
CID 60582355
N-(4-aminocyclohexyl)-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119474321
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 120505660) is N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is YXVKUEPAXHRXID-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-10(9-18)19-16(21)15-8-11(2)20(12(15)3)14-6-4-13(17)5-7-14/h4-8,10H,9,18H2,1-3H3,(H,19,21)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 305.81 g/mol, XLogP of 2.82, 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]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 120505660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).