N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide

C21H25ClN6 — CID 58978048

IUPACN-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide
SMILES[C-]#[N+]/N=C(/Nc1ccc(C(C)(C)C)cc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C21H25ClN6/c1-21(2,3)16-7-9-17(10-8-16)25-20(26-23-4)28-14-12-27(13-15-28)19-18(22)6-5-11-24-19/h5-11H,12-15H2,1-3H3,(H,25,26)
InChIKeyOCZMFWNQUXLWQQ-UHFFFAOYSA-N
MW396.93 g/mol
LogP4.46
Rot. Bonds2

About N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide

N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide (PubChem CID 58978048) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide
PubChem CID58978048
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC NameN-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide
SMILES[C-]#[N+]/N=C(/Nc1ccc(C(C)(C)C)cc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C21H25ClN6/c1-21(2,3)16-7-9-17(10-8-16)25-20(26-23-4)28-14-12-27(13-15-28)19-18(22)6-5-11-24-19/h5-11H,12-15H2,1-3H3,(H,25,26)
InChIKeyOCZMFWNQUXLWQQ-UHFFFAOYSA-N
XLogP4.46
TPSA48.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide
CID 69222113
N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11474160
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
4-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]piperazine-1-carboxamide
CID 21037631
N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide
CID 143590862
4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide
CID 142110737
(2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)
CID 159427486
(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
CID 167772896
(3S)-N-(4-tert-butylphenyl)-3-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 58665278
(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 142660233
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
CID 126804842
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide (CID 58978048) is N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide is [C-]#[N+]/N=C(/Nc1ccc(C(C)(C)C)cc1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide?
The InChIKey is OCZMFWNQUXLWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c1-21(2,3)16-7-9-17(10-8-16)25-20(26-23-4)28-14-12-27(13-15-28)19-18(22)6-5-11-24-19/h5-11H,12-15H2,1-3H3,(H,25,26).
What are the key properties of N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide?
N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide has a molecular weight of 396.93 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide is sourced from PubChem (CID 58978048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).