1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea

C17H29N5O2 — CID 169317870

IUPAC1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea
SMILESCCNC(=O)NCCCCC1CCN(C(=O)Cc2cn[nH]c2)CC1
InChIInChI=1S/C17H29N5O2/c1-2-18-17(24)19-8-4-3-5-14-6-9-22(10-7-14)16(23)11-15-12-20-21-13-15/h12-14H,2-11H2,1H3,(H,20,21)(H2,18,19,24)
InChIKeyCCUQNQITFCFNBT-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.68
Rot. Bonds8

About 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea

1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea (PubChem CID 169317870) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea
PubChem CID169317870
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea
SMILESCCNC(=O)NCCCCC1CCN(C(=O)Cc2cn[nH]c2)CC1
InChIInChI=1S/C17H29N5O2/c1-2-18-17(24)19-8-4-3-5-14-6-9-22(10-7-14)16(23)11-15-12-20-21-13-15/h12-14H,2-11H2,1H3,(H,20,21)(H2,18,19,24)
InChIKeyCCUQNQITFCFNBT-UHFFFAOYSA-N
XLogP1.68
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.68
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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Related Compounds

1-ethyl-3-[4-[1-(2-phenylacetyl)piperidin-4-yl]butyl]urea
CID 169317885
4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea
CID 166835126
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone;hydrochloride
CID 119261256
tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
CID 169317854
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63250783
1-ethyl-3-(2-piperidin-4-ylethyl)urea
CID 60903315
1-ethyl-3-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]phenyl]urea
CID 121061896
(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119646554
1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea
CID 166835094
1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea
CID 166834783
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea?
The IUPAC name of 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea (CID 169317870) is 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea is CCNC(=O)NCCCCC1CCN(C(=O)Cc2cn[nH]c2)CC1.
What is the InChIKey of 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea?
The InChIKey is CCUQNQITFCFNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-2-18-17(24)19-8-4-3-5-14-6-9-22(10-7-14)16(23)11-15-12-20-21-13-15/h12-14H,2-11H2,1H3,(H,20,21)(H2,18,19,24).
What are the key properties of 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea?
1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea has a molecular weight of 335.45 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-4-yl]butyl]urea is sourced from PubChem (CID 169317870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).