4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C17H27IN4O — CID 111870648

IUPAC4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CC1.I
InChIInChI=1S/C17H26N4O.HI/c1-4-18-17(19-11-13-5-6-13)20-12-14-7-9-15(10-8-14)16(22)21(2)3;/h7-10,13H,4-6,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyWTKCSBSRMDKQSA-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.47
Rot. Bonds6

About 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111870648) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111870648
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CC1.I
InChIInChI=1S/C17H26N4O.HI/c1-4-18-17(19-11-13-5-6-13)20-12-14-7-9-15(10-8-14)16(22)21(2)3;/h7-10,13H,4-6,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyWTKCSBSRMDKQSA-UHFFFAOYSA-N
XLogP2.47
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875449
4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111393112
1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867535
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874449
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
4-[[[ethylamino-[(4-methylmorpholin-2-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874822
4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874482
4-[[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874855
4-[[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873427
4-[[[ethylamino-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873441
1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111870307

Frequently Asked Questions

What is the IUPAC name of 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111870648) is 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CC1.I.
What is the InChIKey of 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is WTKCSBSRMDKQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-4-18-17(19-11-13-5-6-13)20-12-14-7-9-15(10-8-14)16(22)21(2)3;/h7-10,13H,4-6,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111870648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).