3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea

C22H23ClN4O2 — CID 23285659

IUPAC3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea
SMILESCc1cc(C(C)c2ccc(NC(=O)N(C)C)cn2)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O2/c1-13-11-19(26-20(13)21(28)15-5-7-16(23)8-6-15)14(2)18-10-9-17(12-24-18)25-22(29)27(3)4/h5-12,14,26H,1-4H3,(H,25,29)
InChIKeyODYKRXHLHCNQEO-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.85
Rot. Bonds5

About 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea

3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea (PubChem CID 23285659) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea
PubChem CID23285659
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea
SMILESCc1cc(C(C)c2ccc(NC(=O)N(C)C)cn2)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O2/c1-13-11-19(26-20(13)21(28)15-5-7-16(23)8-6-15)14(2)18-10-9-17(12-24-18)25-22(29)27(3)4/h5-12,14,26H,1-4H3,(H,25,29)
InChIKeyODYKRXHLHCNQEO-UHFFFAOYSA-N
XLogP4.85
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea?
The IUPAC name of 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea (CID 23285659) is 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea?
The canonical SMILES for 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea is Cc1cc(C(C)c2ccc(NC(=O)N(C)C)cn2)[nH]c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea?
The InChIKey is ODYKRXHLHCNQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-13-11-19(26-20(13)21(28)15-5-7-16(23)8-6-15)14(2)18-10-9-17(12-24-18)25-22(29)27(3)4/h5-12,14,26H,1-4H3,(H,25,29).
What are the key properties of 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea?
3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea has a molecular weight of 410.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea is sourced from PubChem (CID 23285659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).