3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea

C23H32N4O2 — CID 55794420

IUPAC3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
SMILESCCOc1ccc(CN(C)C(=O)NCc2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C23H32N4O2/c1-3-29-21-11-8-19(9-12-21)18-26(2)23(28)25-17-20-10-13-22(24-16-20)27-14-6-4-5-7-15-27/h8-13,16H,3-7,14-15,17-18H2,1-2H3,(H,25,28)
InChIKeyZNWKBPLFAIJMRB-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.20
Rot. Bonds7

About 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea

3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea (PubChem CID 55794420) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
PubChem CID55794420
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
SMILESCCOc1ccc(CN(C)C(=O)NCc2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C23H32N4O2/c1-3-29-21-11-8-19(9-12-21)18-26(2)23(28)25-17-20-10-13-22(24-16-20)27-14-6-4-5-7-15-27/h8-13,16H,3-7,14-15,17-18H2,1-2H3,(H,25,28)
InChIKeyZNWKBPLFAIJMRB-UHFFFAOYSA-N
XLogP4.20
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea with MolForge

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Related Compounds

1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55590547
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275434
1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea
CID 55810124
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 134006380
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-methyl-1-piperidin-4-ylurea
CID 128786544
1-[(4-chlorophenyl)methyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 55793803
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
3-[[benzyl(methyl)carbamoyl]amino]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 56540050
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275672

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea (CID 55794420) is 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea is CCOc1ccc(CN(C)C(=O)NCc2ccc(N3CCCCCC3)nc2)cc1.
What is the InChIKey of 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea?
The InChIKey is ZNWKBPLFAIJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-29-21-11-8-19(9-12-21)18-26(2)23(28)25-17-20-10-13-22(24-16-20)27-14-6-4-5-7-15-27/h8-13,16H,3-7,14-15,17-18H2,1-2H3,(H,25,28).
What are the key properties of 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea?
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea has a molecular weight of 396.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 55794420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).