N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide

C21H29IN4O — CID 111342614

IUPACN-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-22-21(23-14-16(2)19-10-6-5-7-11-19)24-15-18-9-8-12-20(13-18)25-17(3)26;/h5-13,16H,4,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyGSQYPPSYOGBXDC-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.12
Rot. Bonds7

About N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111342614) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111342614
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC NameN-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-22-21(23-14-16(2)19-10-6-5-7-11-19)24-15-18-9-8-12-20(13-18)25-17(3)26;/h5-13,16H,4,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyGSQYPPSYOGBXDC-UHFFFAOYSA-N
XLogP4.12
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.12
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-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111178511
N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111677156
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343426
N-[4-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111342708
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342406
N-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]acetamide
CID 111714652
3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111343259
N-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111622670
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111342464
N-[3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111160878
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342742
N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111622083

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide (CID 111342614) is N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(C)=O)c1)NCC(C)c1ccccc1.I.
What is the InChIKey of N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is GSQYPPSYOGBXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-4-22-21(23-14-16(2)19-10-6-5-7-11-19)24-15-18-9-8-12-20(13-18)25-17(3)26;/h5-13,16H,4,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111342614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).