1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea

C8H13N3O — CID 115169243

IUPAC1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea
SMILESCNC(=O)N(C)Cc1cc[nH]c1
InChIInChI=1S/C8H13N3O/c1-9-8(12)11(2)6-7-3-4-10-5-7/h3-5,10H,6H2,1-2H3,(H,9,12)
InChIKeyAPXMYHMBLQVQFT-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.79
Rot. Bonds2

About 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea

1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea (PubChem CID 115169243) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea
PubChem CID115169243
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea
SMILESCNC(=O)N(C)Cc1cc[nH]c1
InChIInChI=1S/C8H13N3O/c1-9-8(12)11(2)6-7-3-4-10-5-7/h3-5,10H,6H2,1-2H3,(H,9,12)
InChIKeyAPXMYHMBLQVQFT-UHFFFAOYSA-N
XLogP0.79
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-1,3-dimethylurea
CID 47127305
1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181921
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
1,3-dimethyl-1-[(4-propan-2-ylphenyl)methyl]urea
CID 47127099
N-methyl-N-(1H-pyrrol-3-ylmethyl)piperazine-1-carboxamide
CID 115171585
methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate
CID 115185150
N-ethyl-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 131214994
1,3-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 115169295
1,3-dimethyl-1-[(2-methylphenyl)methyl]urea
CID 23563161
N-methyl-N-[[2-(1H-pyrrol-3-ylmethylamino)phenyl]methyl]acetamide
CID 66409381
1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169282
N-methyl-2-morpholin-3-yl-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 115178144

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea?
The IUPAC name of 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea (CID 115169243) is 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea.
What is the SMILES notation for 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea?
The canonical SMILES for 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea is CNC(=O)N(C)Cc1cc[nH]c1.
What is the InChIKey of 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea?
The InChIKey is APXMYHMBLQVQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-9-8(12)11(2)6-7-3-4-10-5-7/h3-5,10H,6H2,1-2H3,(H,9,12).
What are the key properties of 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea?
1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea has a molecular weight of 167.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea is sourced from PubChem (CID 115169243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).