1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea

C16H25N5O — CID 57004578

IUPAC1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
SMILESCc1cccnc1CCCNC(=O)N=C(N)N1CCCCC1
InChIInChI=1S/C16H25N5O/c1-13-7-5-9-18-14(13)8-6-10-19-16(22)20-15(17)21-11-3-2-4-12-21/h5,7,9H,2-4,6,8,10-12H2,1H3,(H3,17,19,20,22)
InChIKeyKRMICUARXFQXQZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.83
Rot. Bonds4

About 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea

1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea (PubChem CID 57004578) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea.

Molecular Properties

Compound Name1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
PubChem CID57004578
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
SMILESCc1cccnc1CCCNC(=O)N=C(N)N1CCCCC1
InChIInChI=1S/C16H25N5O/c1-13-7-5-9-18-14(13)8-6-10-19-16(22)20-15(17)21-11-3-2-4-12-21/h5,7,9H,2-4,6,8,10-12H2,1H3,(H3,17,19,20,22)
InChIKeyKRMICUARXFQXQZ-UHFFFAOYSA-N
XLogP1.83
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea?
The IUPAC name of 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea (CID 57004578) is 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea.
What is the SMILES notation for 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea?
The canonical SMILES for 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea is Cc1cccnc1CCCNC(=O)N=C(N)N1CCCCC1.
What is the InChIKey of 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea?
The InChIKey is KRMICUARXFQXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-13-7-5-9-18-14(13)8-6-10-19-16(22)20-15(17)21-11-3-2-4-12-21/h5,7,9H,2-4,6,8,10-12H2,1H3,(H3,17,19,20,22).
What are the key properties of 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea?
1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea has a molecular weight of 303.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea is sourced from PubChem (CID 57004578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).