1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea

C13H18IN3O — CID 47133004

IUPAC1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2ccc(I)cc2)CC1
InChIInChI=1S/C13H18IN3O/c1-17-8-6-12(7-9-17)16-13(18)15-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3,(H2,15,16,18)
InChIKeySFDAGNPYBNWOGE-UHFFFAOYSA-N
MW359.21 g/mol
LogP2.51
Rot. Bonds2

About 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea

1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea (PubChem CID 47133004) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea
PubChem CID47133004
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2ccc(I)cc2)CC1
InChIInChI=1S/C13H18IN3O/c1-17-8-6-12(7-9-17)16-13(18)15-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3,(H2,15,16,18)
InChIKeySFDAGNPYBNWOGE-UHFFFAOYSA-N
XLogP2.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-(4-iodophenyl)urea
CID 47193624
1-(3,4-dimethylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 17279067
1-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]cyclopropane-1-carboxamide
CID 119890827
1-[4-[1-(methylamino)ethyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 61340940
2-amino-2-methyl-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]propanamide;dihydrochloride
CID 119890834
1-(3-bromo-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 110866440
1-(1-methylpiperidin-4-yl)-3-naphthalen-2-ylurea
CID 78832160
1-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]cyclopentane-1-carboxamide
CID 119890851
2-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-2-phenylpropanamide;dihydrochloride
CID 120597102
1-methyl-3-[4-[(1-methylpiperidin-4-yl)amino]phenyl]urea
CID 43744340
1-(4-fluoro-3-methylphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
CID 99581606
3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride
CID 119890862

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea (CID 47133004) is 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)Nc2ccc(I)cc2)CC1.
What is the InChIKey of 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is SFDAGNPYBNWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O/c1-17-8-6-12(7-9-17)16-13(18)15-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3,(H2,15,16,18).
What are the key properties of 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea?
1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 359.21 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 47133004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).