3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide

C18H30IN5O2 — CID 110971800

IUPAC3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C18H29N5O2.HI/c1-2-20-18(21-7-4-8-23-9-11-25-12-10-23)22-14-15-5-3-6-16(13-15)17(19)24;/h3,5-6,13H,2,4,7-12,14H2,1H3,(H2,19,24)(H2,20,21,22);1H
InChIKeyLBBRXGAZYDFNJM-UHFFFAOYSA-N
MW475.38 g/mol
LogP1.18
Rot. Bonds8

About 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide

3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110971800) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110971800
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Name3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C18H29N5O2.HI/c1-2-20-18(21-7-4-8-23-9-11-25-12-10-23)22-14-15-5-3-6-16(13-15)17(19)24;/h3,5-6,13H,2,4,7-12,14H2,1H3,(H2,19,24)(H2,20,21,22);1H
InChIKeyLBBRXGAZYDFNJM-UHFFFAOYSA-N
XLogP1.18
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547732
N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110972754
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
CID 110971449
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111759033
2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 110972239
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971985

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 110971800) is 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NCCCN1CCOCC1.I.
What is the InChIKey of 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is LBBRXGAZYDFNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-2-20-18(21-7-4-8-23-9-11-25-12-10-23)22-14-15-5-3-6-16(13-15)17(19)24;/h3,5-6,13H,2,4,7-12,14H2,1H3,(H2,19,24)(H2,20,21,22);1H.
What are the key properties of 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110971800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).