N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide

C22H38IN5O — CID 111318775

IUPACN-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-5-23-22(25-20-12-14-27(15-13-20)18(3)4)24-16-21(28)26(6-2)17-19-10-8-7-9-11-19;/h7-11,18,20H,5-6,12-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyNQMLONUXMQRZLQ-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.08
Rot. Bonds8

About N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111318775) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
PubChem CID111318775
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-5-23-22(25-20-12-14-27(15-13-20)18(3)4)24-16-21(28)26(6-2)17-19-10-8-7-9-11-19;/h7-11,18,20H,5-6,12-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyNQMLONUXMQRZLQ-UHFFFAOYSA-N
XLogP3.08
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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-2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110957199
N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909580
N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927262
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319339
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317537
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319219
1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316899
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318855
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316979
3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111318283

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide (CID 111318775) is N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is NQMLONUXMQRZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-5-23-22(25-20-12-14-27(15-13-20)18(3)4)24-16-21(28)26(6-2)17-19-10-8-7-9-11-19;/h7-11,18,20H,5-6,12-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide?
N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111318775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).