N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide

C18H31N7O2 — CID 110043511

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C18H31N7O2/c1-24(2)16(26)12-20-18(19-11-15-5-3-4-10-27-15)25-8-6-14(7-9-25)17-21-13-22-23-17/h13-15H,3-12H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyYVVLXLZNKHVCLS-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.59
Rot. Bonds5

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide (PubChem CID 110043511) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide
PubChem CID110043511
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C18H31N7O2/c1-24(2)16(26)12-20-18(19-11-15-5-3-4-10-27-15)25-8-6-14(7-9-25)17-21-13-22-23-17/h13-15H,3-12H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyYVVLXLZNKHVCLS-UHFFFAOYSA-N
XLogP0.59
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110043510
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
CID 110038093
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545573
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide
CID 111493472
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
2-[[(4-benzylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538791
N,N-dimethyl-2-[[[4-(2-methylpropyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111650247
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041851
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110042044
2-[[(3,4-dimethylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049451
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110050053

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide (CID 110043511) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCC1CCCCO1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide?
The InChIKey is YVVLXLZNKHVCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-24(2)16(26)12-20-18(19-11-15-5-3-4-10-27-15)25-8-6-14(7-9-25)17-21-13-22-23-17/h13-15H,3-12H2,1-2H3,(H,19,20)(H,21,22,23).
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide has a molecular weight of 377.49 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 110043511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).