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

C23H40IN5O3 — CID 111646879

IUPACN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCOCC1CCOC1.I
InChIInChI=1S/C23H39N5O3.HI/c1-4-24-23(26-10-6-13-30-17-20-9-14-31-18-20)27-16-19-7-5-8-21(15-19)22(29)25-11-12-28(2)3;/h5,7-8,15,20H,4,6,9-14,16-18H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyPRXATQXQUGSZDG-UHFFFAOYSA-N
MW561.51 g/mol
LogP2.09
Rot. Bonds13

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

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111646879) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111646879
Molecular FormulaC23H40IN5O3
Molecular Weight561.51 g/mol
Exact Mass561.22
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCOCC1CCOC1.I
InChIInChI=1S/C23H39N5O3.HI/c1-4-24-23(26-10-6-13-30-17-20-9-14-31-18-20)27-16-19-7-5-8-21(15-19)22(29)25-11-12-28(2)3;/h5,7-8,15,20H,4,6,9-14,16-18H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyPRXATQXQUGSZDG-UHFFFAOYSA-N
XLogP2.09
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 52.09
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-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407851
3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108
N-butyl-4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646875
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646829
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642721
N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111645608
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111647185
N-ethyl-4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111644717
3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111392184

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111646879) is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCOCC1CCOC1.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is PRXATQXQUGSZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c1-4-24-23(26-10-6-13-30-17-20-9-14-31-18-20)27-16-19-7-5-8-21(15-19)22(29)25-11-12-28(2)3;/h5,7-8,15,20H,4,6,9-14,16-18H2,1-3H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 2.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111646879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).