N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H33N3O2+2 — CID 8997867

IUPACN-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N[C@@H](C)C2CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-15-4-7-19(25-3)18(12-15)13-22-8-10-23(11-9-22)14-20(24)21-16(2)17-5-6-17/h4,7,12,16-17H,5-6,8-11,13-14H2,1-3H3,(H,21,24)/p+2/t16-/m0/s1
InChIKeyNRIXLZPWUXCPHJ-INIZCTEOSA-P
MW347.50 g/mol
LogP-0.80
Rot. Bonds7

About N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8997867) has the molecular formula C20H33N3O2+2 and a molecular weight of 347.50 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8997867
Molecular FormulaC20H33N3O2+2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC NameN-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N[C@@H](C)C2CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-15-4-7-19(25-3)18(12-15)13-22-8-10-23(11-9-22)14-20(24)21-16(2)17-5-6-17/h4,7,12,16-17H,5-6,8-11,13-14H2,1-3H3,(H,21,24)/p+2/t16-/m0/s1
InChIKeyNRIXLZPWUXCPHJ-INIZCTEOSA-P
XLogP-0.80
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997911
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997868
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997117
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8997635
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8997867) is N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N[C@@H](C)C2CC2)CC1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is NRIXLZPWUXCPHJ-INIZCTEOSA-P. The full InChI is InChI=1S/C20H31N3O2/c1-15-4-7-19(25-3)18(12-15)13-22-8-10-23(11-9-22)14-20(24)21-16(2)17-5-6-17/h4,7,12,16-17H,5-6,8-11,13-14H2,1-3H3,(H,21,24)/p+2/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 347.50 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8997867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).