1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea

C16H25N3O — CID 47278796

IUPAC1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C16H25N3O/c1-13(2)18-16(20)17-12-14-6-8-15(9-7-14)19-10-4-3-5-11-19/h6-9,13H,3-5,10-12H2,1-2H3,(H2,17,18,20)
InChIKeyLRNTZPMMWBIRAD-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.88
Rot. Bonds4

About 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea

1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea (PubChem CID 47278796) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
PubChem CID47278796
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C16H25N3O/c1-13(2)18-16(20)17-12-14-6-8-15(9-7-14)19-10-4-3-5-11-19/h6-9,13H,3-5,10-12H2,1-2H3,(H2,17,18,20)
InChIKeyLRNTZPMMWBIRAD-UHFFFAOYSA-N
XLogP2.88
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595
1-(2-methoxyphenyl)-3-[(4-piperidin-1-ylphenyl)methyl]urea
CID 94393323
methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
CID 60781924
3-methyl-2-[(4-piperidin-1-ylphenyl)methylamino]butan-1-ol
CID 79254755
N-propan-2-yl-3-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110647246
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanamide
CID 43778128
1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 38275681
N-ethyl-2-[(4-piperidin-1-ylphenyl)methylamino]acetamide
CID 43398950
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
2-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 16889525
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33237022

Frequently Asked Questions

What is the IUPAC name of 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea (CID 47278796) is 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is LRNTZPMMWBIRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(2)18-16(20)17-12-14-6-8-15(9-7-14)19-10-4-3-5-11-19/h6-9,13H,3-5,10-12H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea?
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 275.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 47278796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).