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

C27H27Cl2N3O3 — CID 23101203

IUPAC2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C27H27Cl2N3O3/c1-2-17-35-21-10-7-19(8-11-21)27(34)32-15-13-31(14-16-32)25-12-9-20(18-24(25)29)30-26(33)22-5-3-4-6-23(22)28/h3-12,18H,2,13-17H2,1H3,(H,30,33)
InChIKeyGXWXZHOYHAHFCA-UHFFFAOYSA-N
MW512.44 g/mol
LogP6.00
Rot. Bonds7

About 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide

2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 23101203) has the molecular formula C27H27Cl2N3O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID23101203
Molecular FormulaC27H27Cl2N3O3
Molecular Weight512.44 g/mol
Exact Mass511.14
IUPAC Name2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C27H27Cl2N3O3/c1-2-17-35-21-10-7-19(8-11-21)27(34)32-15-13-31(14-16-32)25-12-9-20(18-24(25)29)30-26(33)22-5-3-4-6-23(22)28/h3-12,18H,2,13-17H2,1H3,(H,30,33)
InChIKeyGXWXZHOYHAHFCA-UHFFFAOYSA-N
XLogP6.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 56.00
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]-5-iodobenzamide
CID 21172300
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 21169787
2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21167366
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3834228
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009
3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21170031
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 2949164
(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 21169351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide (CID 23101203) is 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is GXWXZHOYHAHFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c1-2-17-35-21-10-7-19(8-11-21)27(34)32-15-13-31(14-16-32)25-12-9-20(18-24(25)29)30-26(33)22-5-3-4-6-23(22)28/h3-12,18H,2,13-17H2,1H3,(H,30,33).
What are the key properties of 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 512.44 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 23101203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).