N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

C18H29N3O4 — CID 113110457

IUPACN-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)NC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C18H29N3O4/c1-18(2,3)19-17(22)21-9-7-20(8-10-21)13-11-14(23-4)16(25-6)15(12-13)24-5/h11-12H,7-10H2,1-6H3,(H,19,22)
InChIKeyPEUXGASNTUTCFX-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.34
Rot. Bonds4

About N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 113110457) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
PubChem CID113110457
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC NameN-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)NC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C18H29N3O4/c1-18(2,3)19-17(22)21-9-7-20(8-10-21)13-11-14(23-4)16(25-6)15(12-13)24-5/h11-12H,7-10H2,1-6H3,(H,19,22)
InChIKeyPEUXGASNTUTCFX-UHFFFAOYSA-N
XLogP2.34
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.34
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

N-(5-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 3445591
2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
CID 4670659
N-(3-bromophenyl)-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 23991152
4-(3-methylphenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866738
4-(3-aminophenyl)-N-tert-butylpiperazine-1-carboxamide
CID 43461736
(3,4-dimethylphenyl)-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]methanone
CID 113079974
(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
CID 97479082
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 18663089
N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829736
N-tert-butyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110405
N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 113216629
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (CID 113110457) is N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is COc1cc(N2CCN(C(=O)NC(C)(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is PEUXGASNTUTCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,3)19-17(22)21-9-7-20(8-10-21)13-11-14(23-4)16(25-6)15(12-13)24-5/h11-12H,7-10H2,1-6H3,(H,19,22).
What are the key properties of N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113110457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).