N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide

C19H29ClN4O3 — CID 87013909

IUPACN-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
SMILESCC(C)NC(=O)CN1CCN(CC(=O)NCCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H29ClN4O3/c1-15(2)22-19(26)14-24-9-7-23(8-10-24)13-18(25)21-6-11-27-17-5-3-4-16(20)12-17/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyWUNFUKBTYOQHKZ-UHFFFAOYSA-N
MW396.92 g/mol
LogP0.98
Rot. Bonds9

About N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide

N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide (PubChem CID 87013909) has the molecular formula C19H29ClN4O3 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
PubChem CID87013909
Molecular FormulaC19H29ClN4O3
Molecular Weight396.92 g/mol
Exact Mass396.19
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
SMILESCC(C)NC(=O)CN1CCN(CC(=O)NCCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H29ClN4O3/c1-15(2)22-19(26)14-24-9-7-23(8-10-24)13-18(25)21-6-11-27-17-5-3-4-16(20)12-17/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyWUNFUKBTYOQHKZ-UHFFFAOYSA-N
XLogP0.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenoxy)ethyl]-2-(4-cyclohexyloxypiperidin-1-yl)acetamide
CID 86873849
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-chlorophenoxy)ethyl]acetamide
CID 120771441
2-[[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8907064
1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]piperidine-2-carboxamide
CID 60502116
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
2-amino-N-[2-(3-chlorophenoxy)ethyl]acetamide;hydrochloride
CID 119295694
methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate
CID 43049776
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566581
2-(3-chlorophenoxy)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]propanamide
CID 55658570
4-amino-N-[2-(3-chlorophenoxy)ethyl]-3-methoxybutanamide
CID 120589375

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide (CID 87013909) is N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide is CC(C)NC(=O)CN1CCN(CC(=O)NCCOc2cccc(Cl)c2)CC1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide?
The InChIKey is WUNFUKBTYOQHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O3/c1-15(2)22-19(26)14-24-9-7-23(8-10-24)13-18(25)21-6-11-27-17-5-3-4-16(20)12-17/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide?
N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide has a molecular weight of 396.92 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 87013909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).