(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide

C22H33ClN4O3 — CID 69319568

IUPAC(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CN1CCN(C)CC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H33ClN4O3/c1-17(28)7-4-3-5-10-20(22(30)24-19-9-6-8-18(23)15-19)25-21(29)16-27-13-11-26(2)12-14-27/h6,8-9,15,20H,3-5,7,10-14,16H2,1-2H3,(H,24,30)(H,25,29)/t20-/m0/s1
InChIKeyMUSMSKPMUUJYCB-FQEVSTJZSA-N
MW436.98 g/mol
LogP2.55
Rot. Bonds11

About (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide

(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide (PubChem CID 69319568) has the molecular formula C22H33ClN4O3 and a molecular weight of 436.98 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide
PubChem CID69319568
Molecular FormulaC22H33ClN4O3
Molecular Weight436.98 g/mol
Exact Mass436.22
IUPAC Name(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CN1CCN(C)CC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H33ClN4O3/c1-17(28)7-4-3-5-10-20(22(30)24-19-9-6-8-18(23)15-19)25-21(29)16-27-13-11-26(2)12-14-27/h6,8-9,15,20H,3-5,7,10-14,16H2,1-2H3,(H,24,30)(H,25,29)/t20-/m0/s1
InChIKeyMUSMSKPMUUJYCB-FQEVSTJZSA-N
XLogP2.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide with MolForge

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Related Compounds

N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide
CID 69319223
(2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide
CID 69320843
N-(3-acetamidophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 45366461
N-(3-chlorophenyl)-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55566269
N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide
CID 69323522
N-(3-chlorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 86908959
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide
CID 34905366
N-(3-chlorophenyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 22195134
N-(3-chlorophenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995802
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide
CID 55482910

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide (CID 69319568) is (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide is CC(=O)CCCCC[C@H](NC(=O)CN1CCN(C)CC1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide?
The InChIKey is MUSMSKPMUUJYCB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33ClN4O3/c1-17(28)7-4-3-5-10-20(22(30)24-19-9-6-8-18(23)15-19)25-21(29)16-27-13-11-26(2)12-14-27/h6,8-9,15,20H,3-5,7,10-14,16H2,1-2H3,(H,24,30)(H,25,29)/t20-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide?
(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide has a molecular weight of 436.98 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide is sourced from PubChem (CID 69319568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).