methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C19H21N3O6 — CID 55834584

IUPACmethyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C19H21N3O6/c1-4-5-12-15(19(25)26-3)10(2)20-16(12)18(24)22-21-17(23)11-6-7-13-14(8-11)28-9-27-13/h6-8,20H,4-5,9H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyBLHCJKDLPBTLHP-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.87
Rot. Bonds5

About methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 55834584) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID55834584
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Namemethyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C19H21N3O6/c1-4-5-12-15(19(25)26-3)10(2)20-16(12)18(24)22-21-17(23)11-6-7-13-14(8-11)28-9-27-13/h6-8,20H,4-5,9H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyBLHCJKDLPBTLHP-UHFFFAOYSA-N
XLogP1.87
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17417939
methyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9115461
methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55834732
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55971991
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55785707
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 55834584) is methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is BLHCJKDLPBTLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-4-5-12-15(19(25)26-3)10(2)20-16(12)18(24)22-21-17(23)11-6-7-13-14(8-11)28-9-27-13/h6-8,20H,4-5,9H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55834584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).