N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide

C21H31IN6O2 — CID 111998838

IUPACN-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)N1CCC(Cc2cnn(C)c2)C1.I
InChIInChI=1S/C21H30N6O2.HI/c1-3-22-21(24-10-9-23-20(29)18-6-4-5-7-19(18)28)27-11-8-16(15-27)12-17-13-25-26(2)14-17;/h4-7,13-14,16,28H,3,8-12,15H2,1-2H3,(H,22,24)(H,23,29);1H
InChIKeySYJLDDUFSDNYII-UHFFFAOYSA-N
MW526.42 g/mol
LogP2.00
Rot. Bonds7

About N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide

N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 111998838) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
PubChem CID111998838
Molecular FormulaC21H31IN6O2
Molecular Weight526.42 g/mol
Exact Mass526.16
IUPAC NameN-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)N1CCC(Cc2cnn(C)c2)C1.I
InChIInChI=1S/C21H30N6O2.HI/c1-3-22-21(24-10-9-23-20(29)18-6-4-5-7-19(18)28)27-11-8-16(15-27)12-17-13-25-26(2)14-17;/h4-7,13-14,16,28H,3,8-12,15H2,1-2H3,(H,22,24)(H,23,29);1H
InChIKeySYJLDDUFSDNYII-UHFFFAOYSA-N
XLogP2.00
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-N'-(2-hydroxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111997311
N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111998256
2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111997312
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111998841
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 109427882
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109427883
N-ethyl-3-(2-methylpropyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734024
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723326
N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111743580
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 111998838) is N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1O)N1CCC(Cc2cnn(C)c2)C1.I.
What is the InChIKey of N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The InChIKey is SYJLDDUFSDNYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-3-22-21(24-10-9-23-20(29)18-6-4-5-7-19(18)28)27-11-8-16(15-27)12-17-13-25-26(2)14-17;/h4-7,13-14,16,28H,3,8-12,15H2,1-2H3,(H,22,24)(H,23,29);1H.
What are the key properties of N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111998838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).