N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C24H35IN4O3 — CID 111879658

IUPACN-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C24H34N4O3.HI/c1-6-17(3)28-23(29)19-10-8-9-18(13-19)15-26-24(25-7-2)27-16-20-11-12-21(30-4)14-22(20)31-5;/h8-14,17H,6-7,15-16H2,1-5H3,(H,28,29)(H2,25,26,27);1H
InChIKeyMMZIPXFSTAZWJY-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.11
Rot. Bonds10

About N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111879658) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111879658
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC NameN-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C24H34N4O3.HI/c1-6-17(3)28-23(29)19-10-8-9-18(13-19)15-26-24(25-7-2)27-16-20-11-12-21(30-4)14-22(20)31-5;/h8-14,17H,6-7,15-16H2,1-5H3,(H,28,29)(H2,25,26,27);1H
InChIKeyMMZIPXFSTAZWJY-UHFFFAOYSA-N
XLogP4.11
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-tert-butyl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111880171
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111169215
N-butan-2-yl-3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111339731
N-butan-2-yl-3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111214098
1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878964
N-ethyl-3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111216771
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
N-butan-2-yl-3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111607365
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878340
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111239699
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987144

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111879658) is N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is MMZIPXFSTAZWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-6-17(3)28-23(29)19-10-8-9-18(13-19)15-26-24(25-7-2)27-16-20-11-12-21(30-4)14-22(20)31-5;/h8-14,17H,6-7,15-16H2,1-5H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111879658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).