N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

C24H35IN4O3 — CID 111201547

IUPACN-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H34N4O3.HI/c1-6-25-24(27-16-19-10-11-21(30-4)22(14-19)31-5)26-15-18-8-7-9-20(13-18)28-23(29)12-17(2)3;/h7-11,13-14,17H,6,12,15-16H2,1-5H3,(H,28,29)(H2,25,26,27);1H
InChIKeyGHLIVXUWIIDSTD-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.56
Rot. Bonds10

About N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (PubChem CID 111201547) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
PubChem CID111201547
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC NameN-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H34N4O3.HI/c1-6-25-24(27-16-19-10-11-21(30-4)22(14-19)31-5)26-15-18-8-7-9-20(13-18)28-23(29)12-17(2)3;/h7-11,13-14,17H,6,12,15-16H2,1-5H3,(H,28,29)(H2,25,26,27);1H
InChIKeyGHLIVXUWIIDSTD-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
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-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111878014
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111213469
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110939018
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111407066
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111346281
N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111942316
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111536171

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (CID 111201547) is N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The InChIKey is GHLIVXUWIIDSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-6-25-24(27-16-19-10-11-21(30-4)22(14-19)31-5)26-15-18-8-7-9-20(13-18)28-23(29)12-17(2)3;/h7-11,13-14,17H,6,12,15-16H2,1-5H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is sourced from PubChem (CID 111201547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).