N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide

C23H37N5O3 — CID 110038093

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C23H37N5O3/c1-26(2)22(29)19-25-23(24-18-21-10-6-7-16-30-21)28-13-11-27(12-14-28)15-17-31-20-8-4-3-5-9-20/h3-5,8-9,21H,6-7,10-19H2,1-2H3,(H,24,25)
InChIKeyVDBMHRUEBAGKBN-UHFFFAOYSA-N
MW431.58 g/mol
LogP1.29
Rot. Bonds8

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide (PubChem CID 110038093) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
PubChem CID110038093
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C23H37N5O3/c1-26(2)22(29)19-25-23(24-18-21-10-6-7-16-30-21)28-13-11-27(12-14-28)15-17-31-20-8-4-3-5-9-20/h3-5,8-9,21H,6-7,10-19H2,1-2H3,(H,24,25)
InChIKeyVDBMHRUEBAGKBN-UHFFFAOYSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-[[[methyl(2-phenoxyethyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037589
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide
CID 111493472
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038095
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
2-[[(4-benzylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538791
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545573
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541432
2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538321
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038100
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide
CID 110043511
N,N-dimethyl-2-[[[4-(2-methylpropyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111650247

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide (CID 110038093) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCC1CCCCO1)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide?
The InChIKey is VDBMHRUEBAGKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-26(2)22(29)19-25-23(24-18-21-10-6-7-16-30-21)28-13-11-27(12-14-28)15-17-31-20-8-4-3-5-9-20/h3-5,8-9,21H,6-7,10-19H2,1-2H3,(H,24,25).
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide has a molecular weight of 431.58 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 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-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 110038093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).