4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H36IN5O2 — CID 111874748

IUPAC4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C22H35N5O2.HI/c1-4-23-22(24-15-14-20(28)26-19-8-6-5-7-9-19)25-16-17-10-12-18(13-11-17)21(29)27(2)3;/h10-13,19H,4-9,14-16H2,1-3H3,(H,26,28)(H2,23,24,25);1H
InChIKeyLPZJCTMGLHTMSQ-UHFFFAOYSA-N
MW529.47 g/mol
LogP2.90
Rot. Bonds8

About 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874748) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874748
Molecular FormulaC22H36IN5O2
Molecular Weight529.47 g/mol
Exact Mass529.19
IUPAC Name4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C22H35N5O2.HI/c1-4-23-22(24-15-14-20(28)26-19-8-6-5-7-9-19)25-16-17-10-12-18(13-11-17)21(29)27(2)3;/h10-13,19H,4-9,14-16H2,1-3H3,(H,26,28)(H2,23,24,25);1H
InChIKeyLPZJCTMGLHTMSQ-UHFFFAOYSA-N
XLogP2.90
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
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 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide with MolForge

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Related Compounds

N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
4-[[[[3-[cyclohexyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873474
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
4-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492
N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111869765
4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111393112

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874748) is 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is LPZJCTMGLHTMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-4-23-22(24-15-14-20(28)26-19-8-6-5-7-9-19)25-16-17-10-12-18(13-11-17)21(29)27(2)3;/h10-13,19H,4-9,14-16H2,1-3H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).