(2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide

C24H32N4O3 — CID 139009575

IUPAC(2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(C2CCOCC2)CCN1C(=O)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C24H32N4O3/c1-19-17-27(22-9-14-30-15-10-22)12-13-28(19)24(29)26-16-20-5-7-23(8-6-20)31-18-21-4-2-3-11-25-21/h2-8,11,19,22H,9-10,12-18H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyMKQNVXTWHVTMQB-IBGZPJMESA-N
MW424.55 g/mol
LogP3.06
Rot. Bonds6

About (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide

(2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 139009575) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide
PubChem CID139009575
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(C2CCOCC2)CCN1C(=O)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C24H32N4O3/c1-19-17-27(22-9-14-30-15-10-22)12-13-28(19)24(29)26-16-20-5-7-23(8-6-20)31-18-21-4-2-3-11-25-21/h2-8,11,19,22H,9-10,12-18H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyMKQNVXTWHVTMQB-IBGZPJMESA-N
XLogP3.06
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144490
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443346
N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55902019
methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate
CID 97334916
N-benzyl-2-methyl-4-phenylpiperazine-1-carboxamide
CID 110746835
1-(oxan-4-yl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 90567826
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
2-morpholin-4-yl-6-[4-(pyridin-2-ylmethoxy)phenyl]pyran-3,4-dione
CID 67810036
formic acid;2-[[4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]methyl]pyridine
CID 154923864
1-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87041161
N-[(1-methylpiperidin-3-yl)methyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 71998635
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111137531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide (CID 139009575) is (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide is C[C@H]1CN(C2CCOCC2)CCN1C(=O)NCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is MKQNVXTWHVTMQB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4O3/c1-19-17-27(22-9-14-30-15-10-22)12-13-28(19)24(29)26-16-20-5-7-23(8-6-20)31-18-21-4-2-3-11-25-21/h2-8,11,19,22H,9-10,12-18H2,1H3,(H,26,29)/t19-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide?
(2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(oxan-4-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 139009575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).