4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide

C27H40N4O2 — CID 71194452

IUPAC4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
SMILESCN(Cc1ccc(C(=O)NC2CCC3CC4CC(C3)C2C4)cc1)C(=O)N(C)C1CCNCC1
InChIInChI=1S/C27H40N4O2/c1-30(27(33)31(2)23-9-11-28-12-10-23)17-18-3-6-21(7-4-18)26(32)29-25-8-5-19-13-20-15-22(14-19)24(25)16-20/h3-4,6-7,19-20,22-25,28H,5,8-17H2,1-2H3,(H,29,32)
InChIKeyFACGKKYJBWCWQK-UHFFFAOYSA-N
MW452.64 g/mol
LogP3.87
Rot. Bonds5

About 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide

4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide (PubChem CID 71194452) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide.

Molecular Properties

Compound Name4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
PubChem CID71194452
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
SMILESCN(Cc1ccc(C(=O)NC2CCC3CC4CC(C3)C2C4)cc1)C(=O)N(C)C1CCNCC1
InChIInChI=1S/C27H40N4O2/c1-30(27(33)31(2)23-9-11-28-12-10-23)17-18-3-6-21(7-4-18)26(32)29-25-8-5-19-13-20-15-22(14-19)24(25)16-20/h3-4,6-7,19-20,22-25,28H,5,8-17H2,1-2H3,(H,29,32)
InChIKeyFACGKKYJBWCWQK-UHFFFAOYSA-N
XLogP3.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl(methylcarbamoyl)amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71194687
N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide
CID 16663057
4-[[benzenesulfonyl(methyl)amino]methyl]-N-(2-bicyclo[2.2.1]heptanyl)benzamide
CID 132660905
N-(2-bicyclo[2.2.1]heptanyl)-4-(bromomethyl)benzamide
CID 102851737
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-iodobenzamide
CID 2231103
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71163738
N-(2-bicyclo[2.2.1]heptanyl)-4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzamide
CID 132668447
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 7326108
N-(2-bicyclo[2.2.1]heptanyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 2866146
N-(2-bicyclo[2.2.1]heptanyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283519
4-[(dimethylamino)methyl]-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzamide
CID 97060723
4-[(dimethylamino)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 104957519

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide?
The IUPAC name of 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide (CID 71194452) is 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide.
What is the SMILES notation for 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide?
The canonical SMILES for 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide is CN(Cc1ccc(C(=O)NC2CCC3CC4CC(C3)C2C4)cc1)C(=O)N(C)C1CCNCC1.
What is the InChIKey of 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide?
The InChIKey is FACGKKYJBWCWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-30(27(33)31(2)23-9-11-28-12-10-23)17-18-3-6-21(7-4-18)26(32)29-25-8-5-19-13-20-15-22(14-19)24(25)16-20/h3-4,6-7,19-20,22-25,28H,5,8-17H2,1-2H3,(H,29,32).
What are the key properties of 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide?
4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide has a molecular weight of 452.64 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide is sourced from PubChem (CID 71194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).