N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C22H31IN4OS — CID 110039506

IUPACN,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCC(c2ccccc2)CC1.I
InChIInChI=1S/C22H30N4OS.HI/c1-26(2)21(27)16-24-22(23-15-20-9-6-14-28-20)25-19-12-10-18(11-13-19)17-7-4-3-5-8-17;/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyXJRLQPKXWQDPEZ-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.22
Rot. Bonds6

About N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110039506) has the molecular formula C22H31IN4OS and a molecular weight of 526.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110039506
Molecular FormulaC22H31IN4OS
Molecular Weight526.49 g/mol
Exact Mass526.13
IUPAC NameN,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCC(c2ccccc2)CC1.I
InChIInChI=1S/C22H30N4OS.HI/c1-26(2)21(27)16-24-22(23-15-20-9-6-14-28-20)25-19-12-10-18(11-13-19)17-7-4-3-5-8-17;/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyXJRLQPKXWQDPEZ-UHFFFAOYSA-N
XLogP4.22
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide with MolForge

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Related Compounds

N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316150
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110039494
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042577
N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041551
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-[[[(1-pyridin-2-ylpyrrolidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110049030
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046429

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110039506) is N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCC(c2ccccc2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is XJRLQPKXWQDPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS.HI/c1-26(2)21(27)16-24-22(23-15-20-9-6-14-28-20)25-19-12-10-18(11-13-19)17-7-4-3-5-8-17;/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110039506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).