1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea

C16H17Cl2N3O — CID 42760064

IUPAC1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
SMILESCn1cccc1CN(C(=O)Nc1c(Cl)cccc1Cl)C1CC1
InChIInChI=1S/C16H17Cl2N3O/c1-20-9-3-4-12(20)10-21(11-7-8-11)16(22)19-15-13(17)5-2-6-14(15)18/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)
InChIKeyPTGDPPZXOCKXGR-UHFFFAOYSA-N
MW338.24 g/mol
LogP4.53
Rot. Bonds4

About 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea

1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea (PubChem CID 42760064) has the molecular formula C16H17Cl2N3O and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
PubChem CID42760064
Molecular FormulaC16H17Cl2N3O
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
SMILESCn1cccc1CN(C(=O)Nc1c(Cl)cccc1Cl)C1CC1
InChIInChI=1S/C16H17Cl2N3O/c1-20-9-3-4-12(20)10-21(11-7-8-11)16(22)19-15-13(17)5-2-6-14(15)18/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)
InChIKeyPTGDPPZXOCKXGR-UHFFFAOYSA-N
XLogP4.53
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea?
The IUPAC name of 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea (CID 42760064) is 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea is Cn1cccc1CN(C(=O)Nc1c(Cl)cccc1Cl)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea?
The InChIKey is PTGDPPZXOCKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O/c1-20-9-3-4-12(20)10-21(11-7-8-11)16(22)19-15-13(17)5-2-6-14(15)18/h2-6,9,11H,7-8,10H2,1H3,(H,19,22).
What are the key properties of 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea?
1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea has a molecular weight of 338.24 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea is sourced from PubChem (CID 42760064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).