1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea

C9H16N4O — CID 78948240

IUPAC1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea
SMILESCNC(=O)NC1CCN(CC#N)CC1
InChIInChI=1S/C9H16N4O/c1-11-9(14)12-8-2-5-13(6-3-8)7-4-10/h8H,2-3,5-7H2,1H3,(H2,11,12,14)
InChIKeyWQSPGRKSEAXWOM-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.10
Rot. Bonds2

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

1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea (PubChem CID 78948240) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea
PubChem CID78948240
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea
SMILESCNC(=O)NC1CCN(CC#N)CC1
InChIInChI=1S/C9H16N4O/c1-11-9(14)12-8-2-5-13(6-3-8)7-4-10/h8H,2-3,5-7H2,1H3,(H2,11,12,14)
InChIKeyWQSPGRKSEAXWOM-UHFFFAOYSA-N
XLogP-0.10
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide
CID 63626076
N-[1-(cyanomethyl)piperidin-4-yl]-2-propylpentanamide
CID 115532353
N-[1-(cyanomethyl)piperidin-4-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79208845
N-[1-(cyanomethyl)piperidin-4-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79673254
N-[1-(cyanomethyl)piperidin-4-yl]-2-propan-2-yloxyacetamide
CID 112690099
N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 156532471
N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
CID 63625203
1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide
CID 131219478
N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dihydroxybenzamide
CID 103890464
N-[1-(cyanomethyl)piperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 63627481
(3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide
CID 97219036
N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627664

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea?
The IUPAC name of 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea (CID 78948240) is 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea?
The canonical SMILES for 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea is CNC(=O)NC1CCN(CC#N)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea?
The InChIKey is WQSPGRKSEAXWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-11-9(14)12-8-2-5-13(6-3-8)7-4-10/h8H,2-3,5-7H2,1H3,(H2,11,12,14).
What are the key properties of 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea?
1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea has a molecular weight of 196.25 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea is sourced from PubChem (CID 78948240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).