N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide

C25H30ClN3O4 — CID 93198858

IUPACN-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide
SMILESCOCCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30ClN3O4/c1-17-4-3-5-20(16-17)23(30)28-22(24(31)27-12-15-33-2)18-10-13-29(14-11-18)25(32)19-6-8-21(26)9-7-19/h3-9,16,18,22H,10-15H2,1-2H3,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyWMACZSTYFGNCKC-QFIPXVFZSA-N
MW471.99 g/mol
LogP3.06
Rot. Bonds8

About N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide

N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide (PubChem CID 93198858) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide
PubChem CID93198858
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC NameN-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide
SMILESCOCCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30ClN3O4/c1-17-4-3-5-20(16-17)23(30)28-22(24(31)27-12-15-33-2)18-10-13-29(14-11-18)25(32)19-6-8-21(26)9-7-19/h3-9,16,18,22H,10-15H2,1-2H3,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyWMACZSTYFGNCKC-QFIPXVFZSA-N
XLogP3.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196592
N-[1-(1-benzoylpiperidin-4-yl)-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide
CID 46020448
N-[(1R)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198988
N-[(1R)-1-(1-benzoylpiperidin-4-yl)-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196580
N-[(1R)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 93199300
3-methyl-N-[2-oxo-2-(propylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]benzamide
CID 46020113
3-methoxy-N-[(1S)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]benzamide
CID 93198291
N-[(1S)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198983
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019486
N-[(1R)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 93198154
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198980
N-[(1R)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196576

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide (CID 93198858) is N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide is COCCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide?
The InChIKey is WMACZSTYFGNCKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-17-4-3-5-20(16-17)23(30)28-22(24(31)27-12-15-33-2)18-10-13-29(14-11-18)25(32)19-6-8-21(26)9-7-19/h3-9,16,18,22H,10-15H2,1-2H3,(H,27,31)(H,28,30)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide?
N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide has a molecular weight of 471.99 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 93198858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).