methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C17H28N2O4 — CID 71863554

IUPACmethyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)NCCCC(O)CC)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C17H28N2O4/c1-5-8-13-14(17(22)23-4)11(3)19-15(13)16(21)18-10-7-9-12(20)6-2/h12,19-20H,5-10H2,1-4H3,(H,18,21)
InChIKeyYZVCVRCQVCHHMC-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.34
Rot. Bonds9

About methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 71863554) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID71863554
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Namemethyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)NCCCC(O)CC)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C17H28N2O4/c1-5-8-13-14(17(22)23-4)11(3)19-15(13)16(21)18-10-7-9-12(20)6-2/h12,19-20H,5-10H2,1-4H3,(H,18,21)
InChIKeyYZVCVRCQVCHHMC-UHFFFAOYSA-N
XLogP2.34
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 87016909
4-acetyl-5-methyl-N-[3-(methylamino)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 119432269
6-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid
CID 119220023
methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 100739343
methyl 5-[[(3R)-1-cyclopropylpyrrolidin-3-yl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 94695254
methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55971991
4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 55822054
methyl 5-[2-(diethylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29368914
methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 60609896
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119237217
4-acetyl-5-methyl-N-[2-(methylamino)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 120829396
methyl 5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 49087127

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 71863554) is methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)NCCCC(O)CC)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is YZVCVRCQVCHHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-5-8-13-14(17(22)23-4)11(3)19-15(13)16(21)18-10-7-9-12(20)6-2/h12,19-20H,5-10H2,1-4H3,(H,18,21).
What are the key properties of methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-hydroxyhexylcarbamoyl)-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71863554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).