N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide

C29H35N3O3 — CID 45484393

IUPACN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H35N3O3/c1-34-26-14-15-27(28(22-26)35-2)32-20-18-31(19-21-32)17-7-6-16-30-29(33)25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-15,22H,6-7,16-21H2,1-2H3,(H,30,33)
InChIKeyMVSROBKUXHYXAP-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.70
Rot. Bonds10

About N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide

N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide (PubChem CID 45484393) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
PubChem CID45484393
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H35N3O3/c1-34-26-14-15-27(28(22-26)35-2)32-20-18-31(19-21-32)17-7-6-16-30-29(33)25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-15,22H,6-7,16-21H2,1-2H3,(H,30,33)
InChIKeyMVSROBKUXHYXAP-UHFFFAOYSA-N
XLogP4.70
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide (CID 45484393) is N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1.
What is the InChIKey of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The InChIKey is MVSROBKUXHYXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-34-26-14-15-27(28(22-26)35-2)32-20-18-31(19-21-32)17-7-6-16-30-29(33)25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-15,22H,6-7,16-21H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide has a molecular weight of 473.62 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide is sourced from PubChem (CID 45484393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).