N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide

C21H28N4O2 — CID 140578074

IUPACN-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(C(NC(=O)N2CCNCC2)Oc2cccnc2)cc1
InChIInChI=1S/C21H28N4O2/c1-21(2,3)17-8-6-16(7-9-17)19(27-18-5-4-10-23-15-18)24-20(26)25-13-11-22-12-14-25/h4-10,15,19,22H,11-14H2,1-3H3,(H,24,26)
InChIKeyHEYCEDIUICEHSZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.07
Rot. Bonds4

About N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide

N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide (PubChem CID 140578074) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
PubChem CID140578074
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(C(NC(=O)N2CCNCC2)Oc2cccnc2)cc1
InChIInChI=1S/C21H28N4O2/c1-21(2,3)17-8-6-16(7-9-17)19(27-18-5-4-10-23-15-18)24-20(26)25-13-11-22-12-14-25/h4-10,15,19,22H,11-14H2,1-3H3,(H,24,26)
InChIKeyHEYCEDIUICEHSZ-UHFFFAOYSA-N
XLogP3.07
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578097
N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
CID 140578096
N-[[4-(dimethylcarbamoyl)phenyl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578105
N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
CID 140578075
N-[(3-fluoro-4-methylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578150
N-[(3-chloro-4-methoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578064
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578109
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578045
2-hydroxy-1-piperazin-1-yl-2-pyridin-3-ylethanone
CID 82509337
N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide
CID 140523911
2-hydroxy-1-piperazin-1-yl-2-pyridin-3-ylpropan-1-one
CID 82510529
N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide
CID 102420042

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide (CID 140578074) is N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide is CC(C)(C)c1ccc(C(NC(=O)N2CCNCC2)Oc2cccnc2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The InChIKey is HEYCEDIUICEHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-21(2,3)17-8-6-16(7-9-17)19(27-18-5-4-10-23-15-18)24-20(26)25-13-11-22-12-14-25/h4-10,15,19,22H,11-14H2,1-3H3,(H,24,26).
What are the key properties of N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide is sourced from PubChem (CID 140578074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).