1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea

C8H13N3O2 — CID 130718702

IUPAC1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea
SMILESCONC(=O)NCc1cccn1C
InChIInChI=1S/C8H13N3O2/c1-11-5-3-4-7(11)6-9-8(12)10-13-2/h3-5H,6H2,1-2H3,(H2,9,10,12)
InChIKeyHOKKOUUCWAVCPK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.39
Rot. Bonds3

About 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea

1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea (PubChem CID 130718702) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea
PubChem CID130718702
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea
SMILESCONC(=O)NCc1cccn1C
InChIInChI=1S/C8H13N3O2/c1-11-5-3-4-7(11)6-9-8(12)10-13-2/h3-5H,6H2,1-2H3,(H2,9,10,12)
InChIKeyHOKKOUUCWAVCPK-UHFFFAOYSA-N
XLogP0.39
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
benzyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 130161324
1-methoxy-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 131154196
1-amino-N-[(1-methylpyrrol-2-yl)methyl]cyclobutane-1-carboxamide
CID 106416698
N-methoxy-1-(1-methylpyrrol-2-yl)methanamine
CID 82706215
1-(aminomethyl)-N-[(1-methylpyrrol-2-yl)methyl]cyclopropane-1-carboxamide
CID 106416507
ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate
CID 103713412
2-(ethylamino)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 106416598
2-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 106414745
2-methyl-2-(methylamino)-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 106416600
2-hydroxy-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 103713795
4-(1-methylpyrrol-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-2-oxobutanamide
CID 148872611

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea?
The IUPAC name of 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea (CID 130718702) is 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea.
What is the SMILES notation for 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea?
The canonical SMILES for 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea is CONC(=O)NCc1cccn1C.
What is the InChIKey of 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea?
The InChIKey is HOKKOUUCWAVCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-11-5-3-4-7(11)6-9-8(12)10-13-2/h3-5H,6H2,1-2H3,(H2,9,10,12).
What are the key properties of 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea?
1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea has a molecular weight of 183.21 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea is sourced from PubChem (CID 130718702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).