1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea

C14H17N3O — CID 110641908

IUPAC1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea
SMILESCc1cc(CNC(=O)Nc2ccccc2)c(C)[nH]1
InChIInChI=1S/C14H17N3O/c1-10-8-12(11(2)16-10)9-15-14(18)17-13-6-4-3-5-7-13/h3-8,16H,9H2,1-2H3,(H2,15,17,18)
InChIKeyXIMUSCICUCGVPU-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.95
Rot. Bonds3

About 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea

1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea (PubChem CID 110641908) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea
PubChem CID110641908
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea
SMILESCc1cc(CNC(=O)Nc2ccccc2)c(C)[nH]1
InChIInChI=1S/C14H17N3O/c1-10-8-12(11(2)16-10)9-15-14(18)17-13-6-4-3-5-7-13/h3-8,16H,9H2,1-2H3,(H2,15,17,18)
InChIKeyXIMUSCICUCGVPU-UHFFFAOYSA-N
XLogP2.95
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea (CID 110641908) is 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea is Cc1cc(CNC(=O)Nc2ccccc2)c(C)[nH]1.
What is the InChIKey of 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea?
The InChIKey is XIMUSCICUCGVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-8-12(11(2)16-10)9-15-14(18)17-13-6-4-3-5-7-13/h3-8,16H,9H2,1-2H3,(H2,15,17,18).
What are the key properties of 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea?
1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea has a molecular weight of 243.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-phenylurea is sourced from PubChem (CID 110641908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).