N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide

C22H35N5O2 — CID 110042124

IUPACN,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
SMILESCc1ccc(N2CCCC(N/C(=N/CC(=O)N(C)C)NCC3CCOC3)C2)cc1
InChIInChI=1S/C22H35N5O2/c1-17-6-8-20(9-7-17)27-11-4-5-19(15-27)25-22(24-14-21(28)26(2)3)23-13-18-10-12-29-16-18/h6-9,18-19H,4-5,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyVHCLKSHWXVUSGX-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.62
Rot. Bonds6

About N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide (PubChem CID 110042124) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
PubChem CID110042124
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC NameN,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
SMILESCc1ccc(N2CCCC(N/C(=N/CC(=O)N(C)C)NCC3CCOC3)C2)cc1
InChIInChI=1S/C22H35N5O2/c1-17-6-8-20(9-7-17)27-11-4-5-19(15-27)25-22(24-14-21(28)26(2)3)23-13-18-10-12-29-16-18/h6-9,18-19H,4-5,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyVHCLKSHWXVUSGX-UHFFFAOYSA-N
XLogP1.62
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110042103
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045309
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045308
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045503
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110048944
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042592
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049680
2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041174
2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042256
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111907133
2-[[[[1-(2-fluorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049272

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide (CID 110042124) is N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide is Cc1ccc(N2CCCC(N/C(=N/CC(=O)N(C)C)NCC3CCOC3)C2)cc1.
What is the InChIKey of N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide?
The InChIKey is VHCLKSHWXVUSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-17-6-8-20(9-7-17)27-11-4-5-19(15-27)25-22(24-14-21(28)26(2)3)23-13-18-10-12-29-16-18/h6-9,18-19H,4-5,10-16H2,1-3H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide has a molecular weight of 401.56 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110042124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).