N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide

C33H32ClN3O3 — CID 21169787

IUPACN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3Cl)CC2)cc1
InChIInChI=1S/C33H32ClN3O3/c1-2-22-40-29-15-12-27(13-16-29)33(39)37-20-18-36(19-21-37)31-17-14-28(23-30(31)34)35-32(38)26-10-8-25(9-11-26)24-6-4-3-5-7-24/h3-17,23H,2,18-22H2,1H3,(H,35,38)
InChIKeyMWATZDPMADDPRP-UHFFFAOYSA-N
MW554.09 g/mol
LogP7.01
Rot. Bonds8

About N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide

N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide (PubChem CID 21169787) has the molecular formula C33H32ClN3O3 and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
PubChem CID21169787
Molecular FormulaC33H32ClN3O3
Molecular Weight554.09 g/mol
Exact Mass553.21
IUPAC NameN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3Cl)CC2)cc1
InChIInChI=1S/C33H32ClN3O3/c1-2-22-40-29-15-12-27(13-16-29)33(39)37-20-18-36(19-21-37)31-17-14-28(23-30(31)34)35-32(38)26-10-8-25(9-11-26)24-6-4-3-5-7-24/h3-17,23H,2,18-22H2,1H3,(H,35,38)
InChIKeyMWATZDPMADDPRP-UHFFFAOYSA-N
XLogP7.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 57.01
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

N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 21168713
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23101203
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 21172300
2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21167366
3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 2949164
4-butoxy-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358488
2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21170031
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3834228
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 17111823

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?
The IUPAC name of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide (CID 21169787) is N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3Cl)CC2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?
The InChIKey is MWATZDPMADDPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O3/c1-2-22-40-29-15-12-27(13-16-29)33(39)37-20-18-36(19-21-37)31-17-14-28(23-30(31)34)35-32(38)26-10-8-25(9-11-26)24-6-4-3-5-7-24/h3-17,23H,2,18-22H2,1H3,(H,35,38).
What are the key properties of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide has a molecular weight of 554.09 g/mol, XLogP of 7.01, 8 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-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 21169787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).