4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C17H28IN5O2 — CID 111873406

IUPAC4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCNC(=O)CN/C(=N/Cc1ccc(C(=O)N(C)C)cc1)NCC.I
InChIInChI=1S/C17H27N5O2.HI/c1-5-18-15(23)12-21-17(19-6-2)20-11-13-7-9-14(10-8-13)16(24)22(3)4;/h7-10H,5-6,11-12H2,1-4H3,(H,18,23)(H2,19,20,21);1H
InChIKeyDNPJJALCQHMJQR-UHFFFAOYSA-N
MW461.35 g/mol
LogP1.20
Rot. Bonds7

About 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873406) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873406
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Name4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCNC(=O)CN/C(=N/Cc1ccc(C(=O)N(C)C)cc1)NCC.I
InChIInChI=1S/C17H27N5O2.HI/c1-5-18-15(23)12-21-17(19-6-2)20-11-13-7-9-14(10-8-13)16(24)22(3)4;/h7-10H,5-6,11-12H2,1-4H3,(H,18,23)(H2,19,20,21);1H
InChIKeyDNPJJALCQHMJQR-UHFFFAOYSA-N
XLogP1.20
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 51.20
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'}

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Related Compounds

4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
4-[[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873427
4-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873022
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875076
4-[[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875437
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111247979
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873406) is 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCNC(=O)CN/C(=N/Cc1ccc(C(=O)N(C)C)cc1)NCC.I.
What is the InChIKey of 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is DNPJJALCQHMJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-5-18-15(23)12-21-17(19-6-2)20-11-13-7-9-14(10-8-13)16(24)22(3)4;/h7-10H,5-6,11-12H2,1-4H3,(H,18,23)(H2,19,20,21);1H.
What are the key properties of 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).