N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide

C24H30ClN3O3 — CID 17358573

IUPACN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1
InChIInChI=1S/C24H30ClN3O3/c1-4-31-20-7-5-6-18(15-20)24(30)26-19-8-9-22(21(25)16-19)27-10-12-28(13-11-27)23(29)14-17(2)3/h5-9,15-17H,4,10-14H2,1-3H3,(H,26,30)
InChIKeyVISYESCESZBJKD-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.69
Rot. Bonds7

About N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide

N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide (PubChem CID 17358573) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
PubChem CID17358573
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC NameN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1
InChIInChI=1S/C24H30ClN3O3/c1-4-31-20-7-5-6-18(15-20)24(30)26-19-8-9-22(21(25)16-19)27-10-12-28(13-11-27)23(29)14-17(2)3/h5-9,15-17H,4,10-14H2,1-3H3,(H,26,30)
InChIKeyVISYESCESZBJKD-UHFFFAOYSA-N
XLogP4.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 3340593
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678385
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17358475
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 43913391
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide?
The IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide (CID 17358573) is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1.
What is the InChIKey of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide?
The InChIKey is VISYESCESZBJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-4-31-20-7-5-6-18(15-20)24(30)26-19-8-9-22(21(25)16-19)27-10-12-28(13-11-27)23(29)14-17(2)3/h5-9,15-17H,4,10-14H2,1-3H3,(H,26,30).
What are the key properties of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide?
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide has a molecular weight of 443.98 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide is sourced from PubChem (CID 17358573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).