(2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide

C23H30N3O3+ — CID 9237169

IUPAC(2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide
SMILESCCc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-4-18-9-11-19(12-10-18)29-17(2)22(27)24-21-8-6-5-7-20(21)23(28)26-15-13-25(3)14-16-26/h5-12,17H,4,13-16H2,1-3H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyJJONSCUEQBNWAN-KRWDZBQOSA-O
MW396.51 g/mol
LogP1.63
Rot. Bonds6

About (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide

(2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide (PubChem CID 9237169) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide
PubChem CID9237169
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name(2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide
SMILESCCc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-4-18-9-11-19(12-10-18)29-17(2)22(27)24-21-8-6-5-7-20(21)23(28)26-15-13-25(3)14-16-26/h5-12,17H,4,13-16H2,1-3H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyJJONSCUEQBNWAN-KRWDZBQOSA-O
XLogP1.63
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]propanamide
CID 4953377
(2R)-2-(4-methylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 40796627
ethyl 4-[2-(2-phenoxypropanoylamino)benzoyl]piperazine-1-carboxylate
CID 17311893
2-(4-methylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]propanamide
CID 4933116
2-(4-ethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 17093767
2-(4-methylphenoxy)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]propanamide
CID 4939471
(2R)-2-(4-tert-butylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]propanamide
CID 26199060
N-(2-chlorophenyl)-2-(4-ethylphenoxy)propanamide
CID 4953273
(2R)-N-(2-bromophenyl)-2-(4-ethylphenoxy)propanamide
CID 9236709
N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951317
2-(4-chloro-3-methylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 2995669
2-(4-ethylphenoxy)-N-naphthalen-1-ylpropanamide
CID 4953259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide (CID 9237169) is (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide is CCc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)cc1.
What is the InChIKey of (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide?
The InChIKey is JJONSCUEQBNWAN-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H29N3O3/c1-4-18-9-11-19(12-10-18)29-17(2)22(27)24-21-8-6-5-7-20(21)23(28)26-15-13-25(3)14-16-26/h5-12,17H,4,13-16H2,1-3H3,(H,24,27)/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide?
(2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide has a molecular weight of 396.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 9237169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).