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

C22H35N5O2S — CID 111557855

IUPACN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C22H35N5O2S/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)
InChIKeyGBSPRKOEENPPBA-UHFFFAOYSA-N
MW433.62 g/mol
LogP1.66
Rot. Bonds10

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

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide (PubChem CID 111557855) has the molecular formula C22H35N5O2S and a molecular weight of 433.62 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide
PubChem CID111557855
Molecular FormulaC22H35N5O2S
Molecular Weight433.62 g/mol
Exact Mass433.25
IUPAC NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C22H35N5O2S/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)
InChIKeyGBSPRKOEENPPBA-UHFFFAOYSA-N
XLogP1.66
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 51.66
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'}

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Related Compounds

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111557854
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557273
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
2-[[(hexylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111161106
2-[[[2-(1H-indol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036343
2-[[[2-(2-methoxyphenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111503397
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111603896
2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111968977
N,N-dimethyl-2-[[[3-(4-methylpiperidin-1-yl)propylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide
CID 111777632
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961770
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110037157

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide (CID 111557855) is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide?
The InChIKey is GBSPRKOEENPPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S/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).
What are the key properties of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide has a molecular weight of 433.62 g/mol, XLogP of 1.66, 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 is sourced from PubChem (CID 111557855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).