N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide

C22H37N5O2 — CID 111996415

IUPACN-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)NC1CCCN(c2cccc(OC)c2)C1
InChIInChI=1S/C22H37N5O2/c1-6-23-21(25-13-12-24-20(28)22(2,3)4)26-17-9-8-14-27(16-17)18-10-7-11-19(15-18)29-5/h7,10-11,15,17H,6,8-9,12-14,16H2,1-5H3,(H,24,28)(H2,23,25,26)
InChIKeyIEXPCLRVJKTOCK-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.38
Rot. Bonds7

About N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111996415) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111996415
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC NameN-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)NC1CCCN(c2cccc(OC)c2)C1
InChIInChI=1S/C22H37N5O2/c1-6-23-21(25-13-12-24-20(28)22(2,3)4)26-17-9-8-14-27(16-17)18-10-7-11-19(15-18)29-5/h7,10-11,15,17H,6,8-9,12-14,16H2,1-5H3,(H,24,28)(H2,23,25,26)
InChIKeyIEXPCLRVJKTOCK-UHFFFAOYSA-N
XLogP2.38
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111994847
N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109462777
N-[2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111997336
1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405842
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111923734
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041290
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041289
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine
CID 109405835
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041319
2-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]acetamide
CID 119884236
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111996080

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide (CID 111996415) is N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CCNC(=O)C(C)(C)C)NC1CCCN(c2cccc(OC)c2)C1.
What is the InChIKey of N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is IEXPCLRVJKTOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-6-23-21(25-13-12-24-20(28)22(2,3)4)26-17-9-8-14-27(16-17)18-10-7-11-19(15-18)29-5/h7,10-11,15,17H,6,8-9,12-14,16H2,1-5H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 403.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111996415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).