N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide

C30H35N3O5 — CID 17128061

IUPACN-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OCC(C)C)c4)cc3)CC2)c1
InChIInChI=1S/C30H35N3O5/c1-21(2)20-38-26-7-5-6-22(16-26)29(34)31-24-8-10-25(11-9-24)32-12-14-33(15-13-32)30(35)23-17-27(36-3)19-28(18-23)37-4/h5-11,16-19,21H,12-15,20H2,1-4H3,(H,31,34)
InChIKeyLAYDUUUXCRUHQM-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.95
Rot. Bonds9

About N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide

N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide (PubChem CID 17128061) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
PubChem CID17128061
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC NameN-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OCC(C)C)c4)cc3)CC2)c1
InChIInChI=1S/C30H35N3O5/c1-21(2)20-38-26-7-5-6-22(16-26)29(34)31-24-8-10-25(11-9-24)32-12-14-33(15-13-32)30(35)23-17-27(36-3)19-28(18-23)37-4/h5-11,16-19,21H,12-15,20H2,1-4H3,(H,31,34)
InChIKeyLAYDUUUXCRUHQM-UHFFFAOYSA-N
XLogP4.95
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7491837
[4-(3-methoxyphenyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 31911957
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 21229720
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
CID 17127949
ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-3-methoxybenzamide
CID 3161473
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 5202976
2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127940

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide (CID 17128061) is N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OCC(C)C)c4)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is LAYDUUUXCRUHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-21(2)20-38-26-7-5-6-22(16-26)29(34)31-24-8-10-25(11-9-24)32-12-14-33(15-13-32)30(35)23-17-27(36-3)19-28(18-23)37-4/h5-11,16-19,21H,12-15,20H2,1-4H3,(H,31,34).
What are the key properties of N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide?
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 517.63 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17128061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).