N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C20H35IN4O3 — CID 111401858

IUPACN-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCCCOCC(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-6-21-20(22-10-7-11-27-14-15(2)3)23-13-17-8-9-19(26-5)18(12-17)24-16(4)25;/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H,24,25)(H2,21,22,23);1H
InChIKeyFKFAXGXULFZNEC-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.39
Rot. Bonds11

About N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111401858) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111401858
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC NameN-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCCCOCC(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-6-21-20(22-10-7-11-27-14-15(2)3)23-13-17-8-9-19(26-5)18(12-17)24-16(4)25;/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H,24,25)(H2,21,22,23);1H
InChIKeyFKFAXGXULFZNEC-UHFFFAOYSA-N
XLogP3.39
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111397827
N-[5-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111399699
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400468
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405489
N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111636780
N-[3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111400482
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402170
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035669
N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111704864
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400819

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111401858) is N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCCCOCC(C)C.I.
What is the InChIKey of N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is FKFAXGXULFZNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-6-21-20(22-10-7-11-27-14-15(2)3)23-13-17-8-9-19(26-5)18(12-17)24-16(4)25;/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111401858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).