3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C21H38IN5O — CID 111087290

IUPAC3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1cccc(C(=O)NCCN(C)C)c1.I
InChIInChI=1S/C21H37N5O.HI/c1-16(2)8-6-9-17(3)25-21(22)24-15-18-10-7-11-19(14-18)20(27)23-12-13-26(4)5;/h7,10-11,14,16-17H,6,8-9,12-13,15H2,1-5H3,(H,23,27)(H3,22,24,25);1H
InChIKeyWKGOIFBSVJVDRU-UHFFFAOYSA-N
MW503.47 g/mol
LogP3.22
Rot. Bonds11

About 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111087290) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
PubChem CID111087290
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1cccc(C(=O)NCCN(C)C)c1.I
InChIInChI=1S/C21H37N5O.HI/c1-16(2)8-6-9-17(3)25-21(22)24-15-18-10-7-11-19(14-18)20(27)23-12-13-26(4)5;/h7,10-11,14,16-17H,6,8-9,12-13,15H2,1-5H3,(H,23,27)(H3,22,24,25);1H
InChIKeyWKGOIFBSVJVDRU-UHFFFAOYSA-N
XLogP3.22
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.22
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

3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071131
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075743
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042694
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087258
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111087259
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087316
N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 110935106
2-[[3-[[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]methyl]phenyl]methyl]-1-[2-(dimethylamino)ethyl]guanidine
CID 10793911
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111734854

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111087290) is 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is CC(C)CCCC(C)N/C(N)=N/Cc1cccc(C(=O)NCCN(C)C)c1.I.
What is the InChIKey of 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The InChIKey is WKGOIFBSVJVDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-16(2)8-6-9-17(3)25-21(22)24-15-18-10-7-11-19(14-18)20(27)23-12-13-26(4)5;/h7,10-11,14,16-17H,6,8-9,12-13,15H2,1-5H3,(H,23,27)(H3,22,24,25);1H.
What are the key properties of 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111087290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).