N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide

C22H38IN5O — CID 111018714

IUPACN-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCC(=O)N(C)Cc2ccccc2)NCC)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-15-27-16-12-20(13-17-27)25-22(23-5-2)24-14-11-21(28)26(3)18-19-9-7-6-8-10-19;/h6-10,20H,4-5,11-18H2,1-3H3,(H2,23,24,25);1H
InChIKeySNKBSCKKCBLMRK-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.08
Rot. Bonds9

About N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111018714) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
PubChem CID111018714
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCC(=O)N(C)Cc2ccccc2)NCC)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-15-27-16-12-20(13-17-27)25-22(23-5-2)24-14-11-21(28)26(3)18-19-9-7-6-8-10-19;/h6-10,20H,4-5,11-18H2,1-3H3,(H2,23,24,25);1H
InChIKeySNKBSCKKCBLMRK-UHFFFAOYSA-N
XLogP3.08
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
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

N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109439878
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111749770
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018500
N-benzyl-3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111211586
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111154715
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018122
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111495509
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017664

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide (CID 111018714) is N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide is CCCN1CCC(N/C(=N/CCC(=O)N(C)Cc2ccccc2)NCC)CC1.I.
What is the InChIKey of N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is SNKBSCKKCBLMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-15-27-16-12-20(13-17-27)25-22(23-5-2)24-14-11-21(28)26(3)18-19-9-7-6-8-10-19;/h6-10,20H,4-5,11-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111018714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).