N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide

C22H36IN5O2S — CID 111557854

IUPACN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C22H35N5O2S.HI/c1-26(2)20(28)17-24-21(23-11-6-12-27-13-15-29-16-14-27)25-18-22(9-10-22)30-19-7-4-3-5-8-19;/h3-5,7-8H,6,9-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyNYKABGYISUUMPL-UHFFFAOYSA-N
MW561.53 g/mol
LogP2.28
Rot. Bonds10

About N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111557854) has the molecular formula C22H36IN5O2S and a molecular weight of 561.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111557854
Molecular FormulaC22H36IN5O2S
Molecular Weight561.53 g/mol
Exact Mass561.16
IUPAC NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C22H35N5O2S.HI/c1-26(2)20(28)17-24-21(23-11-6-12-27-13-15-29-16-14-27)25-18-22(9-10-22)30-19-7-4-3-5-8-19;/h3-5,7-8H,6,9-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyNYKABGYISUUMPL-UHFFFAOYSA-N
XLogP2.28
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 52.28
H-Bond Donors ≤ 52
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,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111557855
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557273
2-[[(hexylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111161106
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111603896
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961770
2-[[[2-(1H-indol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036343
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111315577
2-[[[2-(2-methoxyphenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111503397
2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111968977
2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111503408

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide (CID 111557854) is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1(Sc2ccccc2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is NYKABGYISUUMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S.HI/c1-26(2)20(28)17-24-21(23-11-6-12-27-13-15-29-16-14-27)25-18-22(9-10-22)30-19-7-4-3-5-8-19;/h3-5,7-8H,6,9-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 561.53 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111557854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).