N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide

C18H29IN4O — CID 110982476

IUPACN-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESC=CCN/C(=N/Cc1cccc(C(=O)NC(C)(C)C)c1)NCC.I
InChIInChI=1S/C18H28N4O.HI/c1-6-11-20-17(19-7-2)21-13-14-9-8-10-15(12-14)16(23)22-18(3,4)5;/h6,8-10,12H,1,7,11,13H2,2-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeySKDGPBSIGSBMHY-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.07
Rot. Bonds6

About N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110982476) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110982476
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC NameN-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESC=CCN/C(=N/Cc1cccc(C(=O)NC(C)(C)C)c1)NCC.I
InChIInChI=1S/C18H28N4O.HI/c1-6-11-20-17(19-7-2)21-13-14-9-8-10-15(12-14)16(23)22-18(3,4)5;/h6,8-10,12H,1,7,11,13H2,2-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeySKDGPBSIGSBMHY-UHFFFAOYSA-N
XLogP3.07
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111628743
N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111266680
N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111942345
N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111899450
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109498150
N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111903514
N-tert-butyl-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652873
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111351496
3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111844868

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 110982476) is N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide is C=CCN/C(=N/Cc1cccc(C(=O)NC(C)(C)C)c1)NCC.I.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is SKDGPBSIGSBMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-6-11-20-17(19-7-2)21-13-14-9-8-10-15(12-14)16(23)22-18(3,4)5;/h6,8-10,12H,1,7,11,13H2,2-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110982476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).