N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C19H30IN5O2 — CID 111146631

IUPACN-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C19H29N5O2.HI/c1-2-20-19(22-11-7-15-24-14-6-10-17(24)25)23-13-12-21-18(26)16-8-4-3-5-9-16;/h3-5,8-9H,2,6-7,10-15H2,1H3,(H,21,26)(H2,20,22,23);1H
InChIKeySPQHUJCURJNDEN-UHFFFAOYSA-N
MW487.39 g/mol
LogP1.60
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111146631) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111146631
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC NameN-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C19H29N5O2.HI/c1-2-20-19(22-11-7-15-24-14-6-10-17(24)25)23-13-12-21-18(26)16-8-4-3-5-9-16;/h3-5,8-9H,2,6-7,10-15H2,1H3,(H,21,26)(H2,20,22,23);1H
InChIKeySPQHUJCURJNDEN-UHFFFAOYSA-N
XLogP1.60
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-chloro-N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111146367
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111146700
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147742
N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111325160
N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111147679
N-butyl-4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111146950
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111558837
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948955

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111146631) is N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is SPQHUJCURJNDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.HI/c1-2-20-19(22-11-7-15-24-14-6-10-17(24)25)23-13-12-21-18(26)16-8-4-3-5-9-16;/h3-5,8-9H,2,6-7,10-15H2,1H3,(H,21,26)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111146631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).