N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

C22H38IN5O2 — CID 111930174

IUPACN-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)cc1.I
InChIInChI=1S/C22H37N5O2.HI/c1-5-23-21(28)19-9-7-18(8-10-19)15-25-22(24-6-2)26-16-20(17(3)4)27-11-13-29-14-12-27;/h7-10,17,20H,5-6,11-16H2,1-4H3,(H,23,28)(H2,24,25,26);1H
InChIKeyXZMPUCNZUFMKOA-UHFFFAOYSA-N
MW531.48 g/mol
LogP2.47
Rot. Bonds9

About N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111930174) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111930174
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC NameN-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)cc1.I
InChIInChI=1S/C22H37N5O2.HI/c1-5-23-21(28)19-9-7-18(8-10-19)15-25-22(24-6-2)26-16-20(17(3)4)27-11-13-29-14-12-27;/h7-10,17,20H,5-6,11-16H2,1-4H3,(H,23,28)(H2,24,25,26);1H
InChIKeyXZMPUCNZUFMKOA-UHFFFAOYSA-N
XLogP2.47
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide
CID 111931028
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931889
1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111930493
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111931939
4-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111937154
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111931307
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111931414
4-[[[ethylamino-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111311969
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931647
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111936678

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111930174) is N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1ccc(C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)cc1.I.
What is the InChIKey of N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is XZMPUCNZUFMKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-5-23-21(28)19-9-7-18(8-10-19)15-25-22(24-6-2)26-16-20(17(3)4)27-11-13-29-14-12-27;/h7-10,17,20H,5-6,11-16H2,1-4H3,(H,23,28)(H2,24,25,26);1H.
What are the key properties of N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111930174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).