4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide

C16H19BrN2O — CID 107864120

IUPAC4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H19BrN2O/c1-3-9-19-11-14(17)10-15(19)16(20)18-12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyQRKSQUXBJSBDCK-LBPRGKRZSA-N
MW335.25 g/mol
LogP4.15
Rot. Bonds5

About 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide

4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide (PubChem CID 107864120) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide
PubChem CID107864120
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H19BrN2O/c1-3-9-19-11-14(17)10-15(19)16(20)18-12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyQRKSQUXBJSBDCK-LBPRGKRZSA-N
XLogP4.15
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(4-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529149
4-bromo-N-[1-(3-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529315
4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-propylpyrrole-2-carboxamide
CID 54950997
4-bromo-N-(2-propan-2-ylphenyl)-1-propylpyrrole-2-carboxamide
CID 43640837
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-amino-N-[1-(4-methylphenyl)ethyl]-1-propylpyrrole-2-carboxamide
CID 61103337
4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide
CID 113495836
4-bromo-N-[(2-ethylphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 64694880
4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698404
4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
CID 60698414
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide (CID 107864120) is 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide?
The InChIKey is QRKSQUXBJSBDCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-3-9-19-11-14(17)10-15(19)16(20)18-12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide?
4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide has a molecular weight of 335.25 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 107864120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).