N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

C22H31N3O2 — CID 133114022

IUPACN,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCc1ccc(C2(C(=O)N3C[C@@H]4CC[C@H]3CN(CC(=O)N(C)C)C4)CC2)cc1
InChIInChI=1S/C22H31N3O2/c1-16-4-7-18(8-5-16)22(10-11-22)21(27)25-13-17-6-9-19(25)14-24(12-17)15-20(26)23(2)3/h4-5,7-8,17,19H,6,9-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyRBNBPTAEABNGCK-MJGOQNOKSA-N
MW369.51 g/mol
LogP2.04
Rot. Bonds4

About N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (PubChem CID 133114022) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
PubChem CID133114022
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCc1ccc(C2(C(=O)N3C[C@@H]4CC[C@H]3CN(CC(=O)N(C)C)C4)CC2)cc1
InChIInChI=1S/C22H31N3O2/c1-16-4-7-18(8-5-16)22(10-11-22)21(27)25-13-17-6-9-19(25)14-24(12-17)15-20(26)23(2)3/h4-5,7-8,17,19H,6,9-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyRBNBPTAEABNGCK-MJGOQNOKSA-N
XLogP2.04
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (CID 133114022) is N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is Cc1ccc(C2(C(=O)N3C[C@@H]4CC[C@H]3CN(CC(=O)N(C)C)C4)CC2)cc1.
What is the InChIKey of N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The InChIKey is RBNBPTAEABNGCK-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16-4-7-18(8-5-16)22(10-11-22)21(27)25-13-17-6-9-19(25)14-24(12-17)15-20(26)23(2)3/h4-5,7-8,17,19H,6,9-15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide has a molecular weight of 369.51 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is sourced from PubChem (CID 133114022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).