N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide

C24H36IN5O — CID 111342464

IUPACN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C24H35N5O.HI/c1-5-25-24(27-17-19(2)21-11-7-6-8-12-21)28-18-20-10-9-13-22(16-20)23(30)26-14-15-29(3)4;/h6-13,16,19H,5,14-15,17-18H2,1-4H3,(H,26,30)(H2,25,27,28);1H
InChIKeyQKMKVEMDAHOFRD-UHFFFAOYSA-N
MW537.49 g/mol
LogP3.45
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111342464) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111342464
Molecular FormulaC24H36IN5O
Molecular Weight537.49 g/mol
Exact Mass537.20
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C24H35N5O.HI/c1-5-25-24(27-17-19(2)21-11-7-6-8-12-21)28-18-20-10-9-13-22(16-20)23(30)26-14-15-29(3)4;/h6-13,16,19H,5,14-15,17-18H2,1-4H3,(H,26,30)(H2,25,27,28);1H
InChIKeyQKMKVEMDAHOFRD-UHFFFAOYSA-N
XLogP3.45
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
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

3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111343259
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111622083
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343426
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111681394
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111233342
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111342464) is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCC(C)c1ccccc1.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is QKMKVEMDAHOFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-5-25-24(27-17-19(2)21-11-7-6-8-12-21)28-18-20-10-9-13-22(16-20)23(30)26-14-15-29(3)4;/h6-13,16,19H,5,14-15,17-18H2,1-4H3,(H,26,30)(H2,25,27,28);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111342464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).