N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C23H33IN4O2 — CID 111665429

IUPACN-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCCC(O)c2ccccc2)c1.I
InChIInChI=1S/C23H32N4O2.HI/c1-3-9-22(29)27-20-13-8-10-18(16-20)17-26-23(24-4-2)25-15-14-21(28)19-11-6-5-7-12-19;/h5-8,10-13,16,21,28H,3-4,9,14-15,17H2,1-2H3,(H,27,29)(H2,24,25,26);1H
InChIKeyQBAPJLYMUIWSPH-UHFFFAOYSA-N
MW524.45 g/mol
LogP4.22
Rot. Bonds10

About N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111665429) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111665429
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC NameN-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCCC(O)c2ccccc2)c1.I
InChIInChI=1S/C23H32N4O2.HI/c1-3-9-22(29)27-20-13-8-10-18(16-20)17-26-23(24-4-2)25-15-14-21(28)19-11-6-5-7-12-19;/h5-8,10-13,16,21,28H,3-4,9,14-15,17H2,1-2H3,(H,27,29)(H2,24,25,26);1H
InChIKeyQBAPJLYMUIWSPH-UHFFFAOYSA-N
XLogP4.22
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111665303
2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111665507
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
N-[3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]phenyl]butanamide
CID 109491584
tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885142
N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 109495031
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110980962
N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111702148
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665453
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111213469

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111665429) is N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCCC(O)c2ccccc2)c1.I.
What is the InChIKey of N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is QBAPJLYMUIWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-3-9-22(29)27-20-13-8-10-18(16-20)17-26-23(24-4-2)25-15-14-21(28)19-11-6-5-7-12-19;/h5-8,10-13,16,21,28H,3-4,9,14-15,17H2,1-2H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111665429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).