1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea

C22H29N3O — CID 52797114

IUPAC1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2cccc(CN3CCCCCC3)c2)cc1
InChIInChI=1S/C22H29N3O/c1-18-9-11-21(12-10-18)24-22(26)23-16-19-7-6-8-20(15-19)17-25-13-4-2-3-5-14-25/h6-12,15H,2-5,13-14,16-17H2,1H3,(H2,23,24,26)
InChIKeyWCZKRNIORQXSQL-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.69
Rot. Bonds5

About 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea

1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea (PubChem CID 52797114) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
PubChem CID52797114
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2cccc(CN3CCCCCC3)c2)cc1
InChIInChI=1S/C22H29N3O/c1-18-9-11-21(12-10-18)24-22(26)23-16-19-7-6-8-20(15-19)17-25-13-4-2-3-5-14-25/h6-12,15H,2-5,13-14,16-17H2,1H3,(H2,23,24,26)
InChIKeyWCZKRNIORQXSQL-UHFFFAOYSA-N
XLogP4.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 74249456
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 120669979
1-(5-methyl-1,2-oxazol-3-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886891
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(4-propylphenyl)urea
CID 112838284
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
2-[(3-methylphenyl)carbamoylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743284
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454985
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea (CID 52797114) is 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2cccc(CN3CCCCCC3)c2)cc1.
What is the InChIKey of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is WCZKRNIORQXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-18-9-11-21(12-10-18)24-22(26)23-16-19-7-6-8-20(15-19)17-25-13-4-2-3-5-14-25/h6-12,15H,2-5,13-14,16-17H2,1H3,(H2,23,24,26).
What are the key properties of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea?
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 351.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 52797114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).