N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C19H29N3O2 — CID 71868412

IUPACN-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCC(C)N1C2CCC1CN(C(=O)NCc1ccccc1CO)CC2
InChIInChI=1S/C19H29N3O2/c1-14(2)22-17-7-8-18(22)12-21(10-9-17)19(24)20-11-15-5-3-4-6-16(15)13-23/h3-6,14,17-18,23H,7-13H2,1-2H3,(H,20,24)
InChIKeyDCWGQYAHHCZTOH-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.34
Rot. Bonds4

About N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 71868412) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID71868412
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCC(C)N1C2CCC1CN(C(=O)NCc1ccccc1CO)CC2
InChIInChI=1S/C19H29N3O2/c1-14(2)22-17-7-8-18(22)12-21(10-9-17)19(24)20-11-15-5-3-4-6-16(15)13-23/h3-6,14,17-18,23H,7-13H2,1-2H3,(H,20,24)
InChIKeyDCWGQYAHHCZTOH-UHFFFAOYSA-N
XLogP2.34
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 71868412) is N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CC(C)N1C2CCC1CN(C(=O)NCc1ccccc1CO)CC2.
What is the InChIKey of N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is DCWGQYAHHCZTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14(2)22-17-7-8-18(22)12-21(10-9-17)19(24)20-11-15-5-3-4-6-16(15)13-23/h3-6,14,17-18,23H,7-13H2,1-2H3,(H,20,24).
What are the key properties of N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 71868412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).