1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea

C22H29N3O3 — CID 108890906

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccc(OCNC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O3/c1-2-27-20-8-10-21(11-9-20)28-17-23-22(26)24-19-12-14-25(15-13-19)16-18-6-4-3-5-7-18/h3-11,19H,2,12-17H2,1H3,(H2,23,24,26)
InChIKeyQVNNDHVPDOHRFW-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.39
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea

1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea (PubChem CID 108890906) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea
PubChem CID108890906
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccc(OCNC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O3/c1-2-27-20-8-10-21(11-9-20)28-17-23-22(26)24-19-12-14-25(15-13-19)16-18-6-4-3-5-7-18/h3-11,19H,2,12-17H2,1H3,(H2,23,24,26)
InChIKeyQVNNDHVPDOHRFW-UHFFFAOYSA-N
XLogP3.39
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
N-(1-benzylpyrrolidin-3-yl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 46684567
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
N-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-4-butoxybenzamide
CID 24818401
1-(1-benzylpiperidin-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902615
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
4-ethoxy-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 55959674
1-[(1-benzylpiperidin-4-yl)amino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4969396
2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
CID 5192686

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea (CID 108890906) is 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea is CCOc1ccc(OCNC(=O)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea?
The InChIKey is QVNNDHVPDOHRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-27-20-8-10-21(11-9-20)28-17-23-22(26)24-19-12-14-25(15-13-19)16-18-6-4-3-5-7-18/h3-11,19H,2,12-17H2,1H3,(H2,23,24,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea has a molecular weight of 383.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea is sourced from PubChem (CID 108890906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).