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

C19H33IN4O — CID 111071131

IUPAC3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\N)NC(C)CCCC(C)C)c1.I
InChIInChI=1S/C19H32N4O.HI/c1-5-21-18(24)17-11-7-10-16(12-17)13-22-19(20)23-15(4)9-6-8-14(2)3;/h7,10-12,14-15H,5-6,8-9,13H2,1-4H3,(H,21,24)(H3,20,22,23);1H
InChIKeyDFXJRLTUBMPQLK-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.67
Rot. Bonds9

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

3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111071131) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111071131
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\N)NC(C)CCCC(C)C)c1.I
InChIInChI=1S/C19H32N4O.HI/c1-5-21-18(24)17-11-7-10-16(12-17)13-22-19(20)23-15(4)9-6-8-14(2)3;/h7,10-12,14-15H,5-6,8-9,13H2,1-4H3,(H,21,24)(H3,20,22,23);1H
InChIKeyDFXJRLTUBMPQLK-UHFFFAOYSA-N
XLogP3.67
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.67
H-Bond Donors ≤ 53
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

3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087290
3-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203248
N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124030
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
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
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071184
N-[3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046840
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111051513

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111071131) is 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\N)NC(C)CCCC(C)C)c1.I.
What is the InChIKey of 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is DFXJRLTUBMPQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-5-21-18(24)17-11-7-10-16(12-17)13-22-19(20)23-15(4)9-6-8-14(2)3;/h7,10-12,14-15H,5-6,8-9,13H2,1-4H3,(H,21,24)(H3,20,22,23);1H.
What are the key properties of 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111071131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).