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

C34H34ClN3O4 — CID 21171009

IUPACN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3Cl)CC2)cc1
InChIInChI=1S/C34H34ClN3O4/c1-2-21-41-29-14-11-26(12-15-29)34(40)38-19-17-37(18-20-38)32-16-13-28(23-31(32)35)36-33(39)27-9-6-10-30(22-27)42-24-25-7-4-3-5-8-25/h3-16,22-23H,2,17-21,24H2,1H3,(H,36,39)
InChIKeyUTEYQZNPZCOLHL-UHFFFAOYSA-N
MW584.12 g/mol
LogP6.92
Rot. Bonds10

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

N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide (PubChem CID 21171009) has the molecular formula C34H34ClN3O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
PubChem CID21171009
Molecular FormulaC34H34ClN3O4
Molecular Weight584.12 g/mol
Exact Mass583.22
IUPAC NameN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3Cl)CC2)cc1
InChIInChI=1S/C34H34ClN3O4/c1-2-21-41-29-14-11-26(12-15-29)34(40)38-19-17-37(18-20-38)32-16-13-28(23-31(32)35)36-33(39)27-9-6-10-30(22-27)42-24-25-7-4-3-5-8-25/h3-16,22-23H,2,17-21,24H2,1H3,(H,36,39)
InChIKeyUTEYQZNPZCOLHL-UHFFFAOYSA-N
XLogP6.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 21169787
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-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17317799
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17317798
3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 21172300
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 5202976
2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21167366
3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3410085

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide (CID 21171009) is N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3Cl)CC2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide?
The InChIKey is UTEYQZNPZCOLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O4/c1-2-21-41-29-14-11-26(12-15-29)34(40)38-19-17-37(18-20-38)32-16-13-28(23-31(32)35)36-33(39)27-9-6-10-30(22-27)42-24-25-7-4-3-5-8-25/h3-16,22-23H,2,17-21,24H2,1H3,(H,36,39).
What are the key properties of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide?
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide has a molecular weight of 584.12 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 21171009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).