N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide

C16H27IN4O — CID 111124030

IUPACN-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NC(C)C)c1.I
InChIInChI=1S/C16H26N4O.HI/c1-5-17-15(21)14-9-7-8-13(10-14)11-19-16(18-6-2)20-12(3)4;/h7-10,12H,5-6,11H2,1-4H3,(H,17,21)(H2,18,19,20);1H
InChIKeyUVRBDPDJUXSUJW-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.52
Rot. Bonds6

About N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111124030) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111124030
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC NameN-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NC(C)C)c1.I
InChIInChI=1S/C16H26N4O.HI/c1-5-17-15(21)14-9-7-8-13(10-14)11-19-16(18-6-2)20-12(3)4;/h7-10,12H,5-6,11H2,1-4H3,(H,17,21)(H2,18,19,20);1H
InChIKeyUVRBDPDJUXSUJW-UHFFFAOYSA-N
XLogP2.52
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.52
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

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110943750
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
3-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203248
N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111622083
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111124030) is N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)NC(C)C)c1.I.
What is the InChIKey of N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is UVRBDPDJUXSUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-5-17-15(21)14-9-7-8-13(10-14)11-19-16(18-6-2)20-12(3)4;/h7-10,12H,5-6,11H2,1-4H3,(H,17,21)(H2,18,19,20);1H.
What are the key properties of N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111124030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).