N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C23H33IN4O2S — CID 111620271

IUPACN,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1ccc(C2OCCCC2CN/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-17-8-10-18(11-9-17)22-19(6-4-12-29-22)14-24-23(26-16-21(28)27(2)3)25-15-20-7-5-13-30-20;/h5,7-11,13,19,22H,4,6,12,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyPEEAIDWWKJYWSA-UHFFFAOYSA-N
MW556.51 g/mol
LogP3.97
Rot. Bonds7

About N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111620271) has the molecular formula C23H33IN4O2S and a molecular weight of 556.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111620271
Molecular FormulaC23H33IN4O2S
Molecular Weight556.51 g/mol
Exact Mass556.14
IUPAC NameN,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1ccc(C2OCCCC2CN/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-17-8-10-18(11-9-17)22-19(6-4-12-29-22)14-24-23(26-16-21(28)27(2)3)25-15-20-7-5-13-30-20;/h5,7-11,13,19,22H,4,6,12,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyPEEAIDWWKJYWSA-UHFFFAOYSA-N
XLogP3.97
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111620525
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
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CID 110033680
2-[[(3-cyclopentylpropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364231
N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040544
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048733
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043582
N,N-dimethyl-2-[[[4-(oxolane-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 111620271) is N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is Cc1ccc(C2OCCCC2CN/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1.I.
What is the InChIKey of N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is PEEAIDWWKJYWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S.HI/c1-17-8-10-18(11-9-17)22-19(6-4-12-29-22)14-24-23(26-16-21(28)27(2)3)25-15-20-7-5-13-30-20;/h5,7-11,13,19,22H,4,6,12,14-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 556.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111620271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).