N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide

C20H28N4O+2 — CID 2343170

IUPACN-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H26N4O/c1-16(22-20(25)18-9-6-10-21-15-18)19(17-7-4-3-5-8-17)24-13-11-23(2)12-14-24/h3-10,15-16,19H,11-14H2,1-2H3,(H,22,25)/p+2/t16-,19+/m0/s1
InChIKeyGGYDJTNPUODFMX-QFBILLFUSA-P
MW340.47 g/mol
LogP-0.65
Rot. Bonds5

About N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide

N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 2343170) has the molecular formula C20H28N4O+2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide
PubChem CID2343170
Molecular FormulaC20H28N4O+2
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC NameN-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H26N4O/c1-16(22-20(25)18-9-6-10-21-15-18)19(17-7-4-3-5-8-17)24-13-11-23(2)12-14-24/h3-10,15-16,19H,11-14H2,1-2H3,(H,22,25)/p+2/t16-,19+/m0/s1
InChIKeyGGYDJTNPUODFMX-QFBILLFUSA-P
XLogP-0.65
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 51151137
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505
N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
CID 113274720
N-[(S)-(2-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 100628969
N-[1-(2-aminophenyl)ethyl]pyridine-3-carboxamide
CID 43297891
N-[(2S)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 54216769
N-methylpyridine-3-carboxamide chloride
CID 20976730
N-(1-phenoxypropan-2-yl)pyridine-3-carboxamide
CID 47311353

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide (CID 2343170) is N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cccnc1)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide?
The InChIKey is GGYDJTNPUODFMX-QFBILLFUSA-P. The full InChI is InChI=1S/C20H26N4O/c1-16(22-20(25)18-9-6-10-21-15-18)19(17-7-4-3-5-8-17)24-13-11-23(2)12-14-24/h3-10,15-16,19H,11-14H2,1-2H3,(H,22,25)/p+2/t16-,19+/m0/s1.
What are the key properties of N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide?
N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 340.47 g/mol, XLogP of -0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 2343170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).