(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide

C23H31N4O3+ — CID 7550974

IUPAC(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C23H30N4O3/c1-18-7-6-10-21(17-18)30-19(2)23(29)25-24-22(28)11-12-26-13-15-27(16-14-26)20-8-4-3-5-9-20/h3-10,17,19H,11-16H2,1-2H3,(H,24,28)(H,25,29)/p+1/t19-/m0/s1
InChIKeyXQQPNDIHCQIGRM-IBGZPJMESA-O
MW411.53 g/mol
LogP0.70
Rot. Bonds7

About (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide

(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide (PubChem CID 7550974) has the molecular formula C23H31N4O3+ and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
PubChem CID7550974
Molecular FormulaC23H31N4O3+
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C23H30N4O3/c1-18-7-6-10-21(17-18)30-19(2)23(29)25-24-22(28)11-12-26-13-15-27(16-14-26)20-8-4-3-5-9-20/h3-10,17,19H,11-16H2,1-2H3,(H,24,28)(H,25,29)/p+1/t19-/m0/s1
InChIKeyXQQPNDIHCQIGRM-IBGZPJMESA-O
XLogP0.70
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
(2S)-2-phenoxy-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
CID 7551063
1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
CID 8614651
4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891743
3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
CID 9150830
N'-[2-(3-fluorophenyl)acetyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 7550967
N'-(2,2-diphenylacetyl)-2-(3-methylphenoxy)propanehydrazide
CID 4931348
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 9150896
N-(2,4-dimethylphenyl)-4-oxo-4-[2-(2-phenoxypropanoyl)hydrazinyl]butanamide
CID 4940056
N'-(2-indol-1-ylacetyl)-2-(3-methylphenoxy)propanehydrazide
CID 17080326
N-(3,4-dimethylphenyl)-4-[2-[2-(3-methylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide
CID 4931367
N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 2692852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide?
The IUPAC name of (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide (CID 7550974) is (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide?
The canonical SMILES for (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide is Cc1cccc(O[C@@H](C)C(=O)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide?
The InChIKey is XQQPNDIHCQIGRM-IBGZPJMESA-O. The full InChI is InChI=1S/C23H30N4O3/c1-18-7-6-10-21(17-18)30-19(2)23(29)25-24-22(28)11-12-26-13-15-27(16-14-26)20-8-4-3-5-9-20/h3-10,17,19H,11-16H2,1-2H3,(H,24,28)(H,25,29)/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide?
(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide has a molecular weight of 411.53 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide is sourced from PubChem (CID 7550974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).