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

C30H34ClN3O4 — CID 21168713

IUPACN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OCCC)cc4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C30H34ClN3O4/c1-3-19-37-25-10-5-22(6-11-25)29(35)32-24-9-14-28(27(31)21-24)33-15-17-34(18-16-33)30(36)23-7-12-26(13-8-23)38-20-4-2/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,35)
InChIKeyHMDIVXLIKIADHV-UHFFFAOYSA-N
MW536.07 g/mol
LogP6.13
Rot. Bonds10

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

N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide (PubChem CID 21168713) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
PubChem CID21168713
Molecular FormulaC30H34ClN3O4
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC NameN-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OCCC)cc4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C30H34ClN3O4/c1-3-19-37-25-10-5-22(6-11-25)29(35)32-24-9-14-28(27(31)21-24)33-15-17-34(18-16-33)30(36)23-7-12-26(13-8-23)38-20-4-2/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,35)
InChIKeyHMDIVXLIKIADHV-UHFFFAOYSA-N
XLogP6.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 56.13
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

4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 21169787
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23101203
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-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009
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
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 N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide?
The IUPAC name of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide (CID 21168713) is N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OCCC)cc4)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide?
The InChIKey is HMDIVXLIKIADHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O4/c1-3-19-37-25-10-5-22(6-11-25)29(35)32-24-9-14-28(27(31)21-24)33-15-17-34(18-16-33)30(36)23-7-12-26(13-8-23)38-20-4-2/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,35).
What are the key properties of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide?
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide has a molecular weight of 536.07 g/mol, XLogP of 6.13, 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]-4-propoxybenzamide is sourced from PubChem (CID 21168713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).