N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide

C21H30N6O2 — CID 110042727

IUPACN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCC1CCOC1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C21H30N6O2/c1-16(18-6-4-7-19(12-18)27-10-5-9-24-27)25-21(23-14-20(28)26(2)3)22-13-17-8-11-29-15-17/h4-7,9-10,12,16-17H,8,11,13-15H2,1-3H3,(H2,22,23,25)
InChIKeyWLBQXBKTGDTSAA-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.59
Rot. Bonds7

About N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide (PubChem CID 110042727) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
PubChem CID110042727
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCC1CCOC1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C21H30N6O2/c1-16(18-6-4-7-19(12-18)27-10-5-9-24-27)25-21(23-14-20(28)26(2)3)22-13-17-8-11-29-15-17/h4-7,9-10,12,16-17H,8,11,13-15H2,1-3H3,(H2,22,23,25)
InChIKeyWLBQXBKTGDTSAA-UHFFFAOYSA-N
XLogP1.59
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.59
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-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110042683
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042682
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042720
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111907133
2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906862
N,N-dimethyl-2-[[(octan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 111905753
2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043696
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110045555
2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045544
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906924
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109396854

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide (CID 110042727) is N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide is CC(N/C(=N/CC(=O)N(C)C)NCC1CCOC1)c1cccc(-n2cccn2)c1.
What is the InChIKey of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide?
The InChIKey is WLBQXBKTGDTSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-16(18-6-4-7-19(12-18)27-10-5-9-24-27)25-21(23-14-20(28)26(2)3)22-13-17-8-11-29-15-17/h4-7,9-10,12,16-17H,8,11,13-15H2,1-3H3,(H2,22,23,25).
What are the key properties of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide has a molecular weight of 398.51 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide is sourced from PubChem (CID 110042727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).