1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea

C16H29N3O — CID 138051799

IUPAC1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea
SMILESCN1CCCCC(CNC(=O)NC23CCC(CC2)C3)C1
InChIInChI=1S/C16H29N3O/c1-19-9-3-2-4-14(12-19)11-17-15(20)18-16-7-5-13(10-16)6-8-16/h13-14H,2-12H2,1H3,(H2,17,18,20)
InChIKeyNAPARYBMCXFHAL-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.35
Rot. Bonds3

About 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea

1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea (PubChem CID 138051799) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea
PubChem CID138051799
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea
SMILESCN1CCCCC(CNC(=O)NC23CCC(CC2)C3)C1
InChIInChI=1S/C16H29N3O/c1-19-9-3-2-4-14(12-19)11-17-15(20)18-16-7-5-13(10-16)6-8-16/h13-14H,2-12H2,1H3,(H2,17,18,20)
InChIKeyNAPARYBMCXFHAL-UHFFFAOYSA-N
XLogP2.35
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea with MolForge

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Related Compounds

1-[(1-methylpiperidin-3-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162898
1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61206220
1-[(1-methylazepan-3-yl)methyl]-3-[(1-methyl-2-oxopiperidin-4-yl)methyl]urea
CID 154765263
1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 26974857
1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035175
2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 115428664
1-cyclopentyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 110749371
methyl 1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclobutane-1-carboxylate
CID 115184300
2,2-difluoro-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 103515649
3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide
CID 154788308
2-[1-(methylamino)cyclohexyl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 65242512
1-(cyclopentylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162661

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea?
The IUPAC name of 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea (CID 138051799) is 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea.
What is the SMILES notation for 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea?
The canonical SMILES for 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea is CN1CCCCC(CNC(=O)NC23CCC(CC2)C3)C1.
What is the InChIKey of 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea?
The InChIKey is NAPARYBMCXFHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-19-9-3-2-4-14(12-19)11-17-15(20)18-16-7-5-13(10-16)6-8-16/h13-14H,2-12H2,1H3,(H2,17,18,20).
What are the key properties of 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea?
1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea has a molecular weight of 279.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea is sourced from PubChem (CID 138051799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).