N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide

C23H39IN6O2 — CID 111421406

IUPACN,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1cccc(N2CCN(/C(=N/CC(=O)N(C)C)NCCCN3CCOCC3)CC2)c1.I
InChIInChI=1S/C23H38N6O2.HI/c1-20-6-4-7-21(18-20)28-10-12-29(13-11-28)23(25-19-22(30)26(2)3)24-8-5-9-27-14-16-31-17-15-27;/h4,6-7,18H,5,8-17,19H2,1-3H3,(H,24,25);1H
InChIKeyKGGNOSAXFKCOGD-UHFFFAOYSA-N
MW558.51 g/mol
LogP1.49
Rot. Bonds7

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

N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111421406) has the molecular formula C23H39IN6O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111421406
Molecular FormulaC23H39IN6O2
Molecular Weight558.51 g/mol
Exact Mass558.22
IUPAC NameN,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1cccc(N2CCN(/C(=N/CC(=O)N(C)C)NCCCN3CCOCC3)CC2)c1.I
InChIInChI=1S/C23H38N6O2.HI/c1-20-6-4-7-21(18-20)28-10-12-29(13-11-28)23(25-19-22(30)26(2)3)24-8-5-9-27-14-16-31-17-15-27;/h4,6-7,18H,5,8-17,19H2,1-3H3,(H,24,25);1H
InChIKeyKGGNOSAXFKCOGD-UHFFFAOYSA-N
XLogP1.49
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 51.49
H-Bond Donors ≤ 51
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)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961770
2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111291090
2-[[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048081
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111243155
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111167016
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(3-phenylpyrrolidin-1-yl)methylidene]amino]acetamide
CID 111723403
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044456
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961766
N,N-dimethyl-2-[[[3-(2-methylpropyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111734376
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide (CID 111421406) is N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide is Cc1cccc(N2CCN(/C(=N/CC(=O)N(C)C)NCCCN3CCOCC3)CC2)c1.I.
What is the InChIKey of N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is KGGNOSAXFKCOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2.HI/c1-20-6-4-7-21(18-20)28-10-12-29(13-11-28)23(25-19-22(30)26(2)3)24-8-5-9-27-14-16-31-17-15-27;/h4,6-7,18H,5,8-17,19H2,1-3H3,(H,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111421406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).