4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

C22H29N3O4 — CID 113109461

IUPAC4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc(CCNC(=O)N2CCN(c3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C22H29N3O4/c1-27-19-6-4-5-17(15-19)9-10-23-22(26)25-13-11-24(12-14-25)18-7-8-20(28-2)21(16-18)29-3/h4-8,15-16H,9-14H2,1-3H3,(H,23,26)
InChIKeyHTIOKMXPCDQNRY-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.79
Rot. Bonds7

About 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 113109461) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID113109461
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc(CCNC(=O)N2CCN(c3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C22H29N3O4/c1-27-19-6-4-5-17(15-19)9-10-23-22(26)25-13-11-24(12-14-25)18-7-8-20(28-2)21(16-18)29-3/h4-8,15-16H,9-14H2,1-3H3,(H,23,26)
InChIKeyHTIOKMXPCDQNRY-UHFFFAOYSA-N
XLogP2.79
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109445
4-(3,4-dimethoxyphenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110199
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 38210733
N-benzyl-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 110363825
4-(2-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109446
N-[2-(3-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 113108807
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
4-[2-(3-methoxyphenyl)ethyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108858
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
4-(3,4-dimethoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 113110884
4-(3-chloro-2-methylphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109448
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948640

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (CID 113109461) is 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is COc1cccc(CCNC(=O)N2CCN(c3ccc(OC)c(OC)c3)CC2)c1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is HTIOKMXPCDQNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-27-19-6-4-5-17(15-19)9-10-23-22(26)25-13-11-24(12-14-25)18-7-8-20(28-2)21(16-18)29-3/h4-8,15-16H,9-14H2,1-3H3,(H,23,26).
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 113109461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).