4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide

C20H34IN5O2 — CID 111070801

IUPAC4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1.I
InChIInChI=1S/C20H33N5O2.HI/c1-2-3-9-22-19(26)18-7-5-17(6-8-18)16-24-20(21)23-10-4-11-25-12-14-27-15-13-25;/h5-8H,2-4,9-16H2,1H3,(H,22,26)(H3,21,23,24);1H
InChIKeyNGZMOGNEKOZNMB-UHFFFAOYSA-N
MW503.43 g/mol
LogP1.96
Rot. Bonds10

About 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide

4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide (PubChem CID 111070801) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
PubChem CID111070801
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Name4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1.I
InChIInChI=1S/C20H33N5O2.HI/c1-2-3-9-22-19(26)18-7-5-17(6-8-18)16-24-20(21)23-10-4-11-25-12-14-27-15-13-25;/h5-8H,2-4,9-16H2,1H3,(H,22,26)(H3,21,23,24);1H
InChIKeyNGZMOGNEKOZNMB-UHFFFAOYSA-N
XLogP1.96
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 51.96
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

4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070775
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
CID 110971449
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028
4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111055700
4-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 59001075
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide
CID 111931028
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048575

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The IUPAC name of 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide (CID 111070801) is 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide is CCCCNC(=O)c1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1.I.
What is the InChIKey of 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The InChIKey is NGZMOGNEKOZNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-2-3-9-22-19(26)18-7-5-17(6-8-18)16-24-20(21)23-10-4-11-25-12-14-27-15-13-25;/h5-8H,2-4,9-16H2,1H3,(H,22,26)(H3,21,23,24);1H.
What are the key properties of 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide is sourced from PubChem (CID 111070801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).