1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea

C17H24IN3O — CID 20782245

IUPAC1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(I)cc1)C1CCN(CC2CC2)CC1
InChIInChI=1S/C17H24IN3O/c1-20(17(22)19-15-6-4-14(18)5-7-15)16-8-10-21(11-9-16)12-13-2-3-13/h4-7,13,16H,2-3,8-12H2,1H3,(H,19,22)
InChIKeyZEBIQTUSJLXJSF-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.63
Rot. Bonds4

About 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea

1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea (PubChem CID 20782245) has the molecular formula C17H24IN3O and a molecular weight of 413.30 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea
PubChem CID20782245
Molecular FormulaC17H24IN3O
Molecular Weight413.30 g/mol
Exact Mass413.10
IUPAC Name1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(I)cc1)C1CCN(CC2CC2)CC1
InChIInChI=1S/C17H24IN3O/c1-20(17(22)19-15-6-4-14(18)5-7-15)16-8-10-21(11-9-16)12-13-2-3-13/h4-7,13,16H,2-3,8-12H2,1H3,(H,19,22)
InChIKeyZEBIQTUSJLXJSF-UHFFFAOYSA-N
XLogP3.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108894718
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
N-cyclopropyl-2-[4-[methyl-[(4-phenylphenyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 20782512
1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782233
N-[1-(cyclohexylmethyl)piperidin-4-yl]-N-methylacetamide
CID 174748240
3-(4-aminophenyl)-1-cycloheptyl-1-methylurea
CID 43614356
N-cyclohexyl-2-(4-iodoanilino)-N-methylacetamide
CID 54812377
1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane
CID 142124695
1-(1-benzylsulfonylpiperidin-4-yl)-1-methyl-3-(4-phenylphenyl)urea
CID 20782228
1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782190
1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
CID 63297706
1-(azetidin-3-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 66186397

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea?
The IUPAC name of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea (CID 20782245) is 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea?
The canonical SMILES for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea is CN(C(=O)Nc1ccc(I)cc1)C1CCN(CC2CC2)CC1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea?
The InChIKey is ZEBIQTUSJLXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IN3O/c1-20(17(22)19-15-6-4-14(18)5-7-15)16-8-10-21(11-9-16)12-13-2-3-13/h4-7,13,16H,2-3,8-12H2,1H3,(H,19,22).
What are the key properties of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea?
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea has a molecular weight of 413.30 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea is sourced from PubChem (CID 20782245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).