N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide

C23H40IN5O2 — CID 111751700

IUPACN,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)CC(CN/C(=N/CC(=O)N(C)C)NCCc1ccccc1)N1CCOCC1.I
InChIInChI=1S/C23H39N5O2.HI/c1-19(2)16-21(28-12-14-30-15-13-28)17-25-23(26-18-22(29)27(3)4)24-11-10-20-8-6-5-7-9-20;/h5-9,19,21H,10-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyKLQHBPBLBPKDSV-UHFFFAOYSA-N
MW545.51 g/mol
LogP2.22
Rot. Bonds10

About N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111751700) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111751700
Molecular FormulaC23H40IN5O2
Molecular Weight545.51 g/mol
Exact Mass545.22
IUPAC NameN,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)CC(CN/C(=N/CC(=O)N(C)C)NCCc1ccccc1)N1CCOCC1.I
InChIInChI=1S/C23H39N5O2.HI/c1-19(2)16-21(28-12-14-30-15-13-28)17-25-23(26-18-22(29)27(3)4)24-11-10-20-8-6-5-7-9-20;/h5-9,19,21H,10-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyKLQHBPBLBPKDSV-UHFFFAOYSA-N
XLogP2.22
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

2-[[(cyclohexylamino)-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365468
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111776240
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111777670
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111776233
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935941
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350301
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506
2-[[butylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364860
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110035262
2-[[butylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111364861

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide (CID 111751700) is N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide is CC(C)CC(CN/C(=N/CC(=O)N(C)C)NCCc1ccccc1)N1CCOCC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is KLQHBPBLBPKDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-19(2)16-21(28-12-14-30-15-13-28)17-25-23(26-18-22(29)27(3)4)24-11-10-20-8-6-5-7-9-20;/h5-9,19,21H,10-18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111751700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).