2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C21H34N4O3 — CID 110045601

IUPAC2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)CCOCC2CC2)cc1
InChIInChI=1S/C21H34N4O3/c1-24(2)20(26)15-23-21(25(3)13-14-28-16-18-5-6-18)22-12-11-17-7-9-19(27-4)10-8-17/h7-10,18H,5-6,11-16H2,1-4H3,(H,22,23)
InChIKeyXEUFXASGZXCWNY-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.63
Rot. Bonds11

About 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045601) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110045601
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)CCOCC2CC2)cc1
InChIInChI=1S/C21H34N4O3/c1-24(2)20(26)15-23-21(25(3)13-14-28-16-18-5-6-18)22-12-11-17-7-9-19(27-4)10-8-17/h7-10,18H,5-6,11-16H2,1-4H3,(H,22,23)
InChIKeyXEUFXASGZXCWNY-UHFFFAOYSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045610
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382166
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042473
2-[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111272163
2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111541834
2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045598
2-[[butylamino-[2-(4-methoxyphenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111363577
2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751652
2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110049436
2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538801
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047789
2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039840

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110045601) is 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)CCOCC2CC2)cc1.
What is the InChIKey of 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XEUFXASGZXCWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-24(2)20(26)15-23-21(25(3)13-14-28-16-18-5-6-18)22-12-11-17-7-9-19(27-4)10-8-17/h7-10,18H,5-6,11-16H2,1-4H3,(H,22,23).
What are the key properties of 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 390.53 g/mol, XLogP of 1.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).