1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea

C13H28N4O — CID 18678614

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea
SMILESCCCCCCNC(=O)NN1CCC(CN)CC1
InChIInChI=1S/C13H28N4O/c1-2-3-4-5-8-15-13(18)16-17-9-6-12(11-14)7-10-17/h12H,2-11,14H2,1H3,(H2,15,16,18)
InChIKeyWYCMGOJOWUQSQB-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.45
Rot. Bonds7

About 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea

1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea (PubChem CID 18678614) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea
PubChem CID18678614
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea
SMILESCCCCCCNC(=O)NN1CCC(CN)CC1
InChIInChI=1S/C13H28N4O/c1-2-3-4-5-8-15-13(18)16-17-9-6-12(11-14)7-10-17/h12H,2-11,14H2,1H3,(H2,15,16,18)
InChIKeyWYCMGOJOWUQSQB-UHFFFAOYSA-N
XLogP1.45
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea (CID 18678614) is 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea is CCCCCCNC(=O)NN1CCC(CN)CC1.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea?
The InChIKey is WYCMGOJOWUQSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-2-3-4-5-8-15-13(18)16-17-9-6-12(11-14)7-10-17/h12H,2-11,14H2,1H3,(H2,15,16,18).
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea?
1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea has a molecular weight of 256.39 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-3-hexylurea is sourced from PubChem (CID 18678614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).