1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea

C21H28N4O3 — CID 55820179

IUPAC1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
SMILESCCOc1ncccc1NC(=O)NCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C21H28N4O3/c1-2-28-20-19(4-3-11-22-20)24-21(27)23-14-16-5-7-18(8-6-16)25-12-9-17(15-26)10-13-25/h3-8,11,17,26H,2,9-10,12-15H2,1H3,(H2,23,24,27)
InChIKeyKABTWNVOGIMIMG-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.01
Rot. Bonds7

About 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea

1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea (PubChem CID 55820179) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
PubChem CID55820179
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
SMILESCCOc1ncccc1NC(=O)NCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C21H28N4O3/c1-2-28-20-19(4-3-11-22-20)24-21(27)23-14-16-5-7-18(8-6-16)25-12-9-17(15-26)10-13-25/h3-8,11,17,26H,2,9-10,12-15H2,1H3,(H2,23,24,27)
InChIKeyKABTWNVOGIMIMG-UHFFFAOYSA-N
XLogP3.01
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-ethoxy-3-pyridinyl)urea
CID 55743790
2-ethoxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]propanamide
CID 110905358
1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
CID 110901067
1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 78892734
1-(2-ethoxyphenyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea
CID 91624881
1-[[4-(ethoxymethyl)phenyl]methyl]-3-(2-propan-2-yloxy-3-pyridinyl)urea
CID 112836013
1-(2-propan-2-yloxy-3-pyridinyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 112837785
2-[4-[(2-ethoxy-3-pyridinyl)carbamoylamino]piperidin-1-yl]acetamide
CID 56809245
4-amino-N-(2-ethoxy-3-pyridinyl)oxane-4-carboxamide
CID 115293923
1-amino-N-(2-ethoxy-3-pyridinyl)cyclopropane-1-carboxamide
CID 65467015
1-[(4-methoxyphenyl)methyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 121108845
1-(2-methoxyphenyl)-3-[(4-piperidin-1-ylphenyl)methyl]urea
CID 94393323

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea?
The IUPAC name of 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea (CID 55820179) is 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea is CCOc1ncccc1NC(=O)NCc1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea?
The InChIKey is KABTWNVOGIMIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-28-20-19(4-3-11-22-20)24-21(27)23-14-16-5-7-18(8-6-16)25-12-9-17(15-26)10-13-25/h3-8,11,17,26H,2,9-10,12-15H2,1H3,(H2,23,24,27).
What are the key properties of 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea?
1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea has a molecular weight of 384.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea is sourced from PubChem (CID 55820179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).