N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide

C25H32N3O+ — CID 11861973

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O/c29-25(26-24-17-20-8-11-22(24)16-20)21-9-6-19(7-10-21)18-27-12-14-28(15-13-27)23-4-2-1-3-5-23/h1-7,9-10,20,22,24H,8,11-18H2,(H,26,29)/p+1/t20-,22+,24-/m0/s1
InChIKeyJRIPFSJGQQAPTQ-FJIJXJHWSA-O
MW390.55 g/mol
LogP2.51
Rot. Bonds5

About N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide (PubChem CID 11861973) has the molecular formula C25H32N3O+ and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide
PubChem CID11861973
Molecular FormulaC25H32N3O+
Molecular Weight390.55 g/mol
Exact Mass390.25
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O/c29-25(26-24-17-20-8-11-22(24)16-20)21-9-6-19(7-10-21)18-27-12-14-28(15-13-27)23-4-2-1-3-5-23/h1-7,9-10,20,22,24H,8,11-18H2,(H,26,29)/p+1/t20-,22+,24-/m0/s1
InChIKeyJRIPFSJGQQAPTQ-FJIJXJHWSA-O
XLogP2.51
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide (CID 11861973) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide is O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide?
The InChIKey is JRIPFSJGQQAPTQ-FJIJXJHWSA-O. The full InChI is InChI=1S/C25H31N3O/c29-25(26-24-17-20-8-11-22(24)16-20)21-9-6-19(7-10-21)18-27-12-14-28(15-13-27)23-4-2-1-3-5-23/h1-7,9-10,20,22,24H,8,11-18H2,(H,26,29)/p+1/t20-,22+,24-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide has a molecular weight of 390.55 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide is sourced from PubChem (CID 11861973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).