N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide

C19H30IN5O — CID 110961766

IUPACN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C19H29N5O.HI/c1-16(2)14-20-19(21-15-18(25)22(3)4)24-12-10-23(11-13-24)17-8-6-5-7-9-17;/h5-9H,1,10-15H2,2-4H3,(H,20,21);1H
InChIKeyBRWZMSKIJHOYEJ-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.04
Rot. Bonds5

About N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide (PubChem CID 110961766) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
PubChem CID110961766
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C19H29N5O.HI/c1-16(2)14-20-19(21-15-18(25)22(3)4)24-12-10-23(11-13-24)17-8-6-5-7-9-17;/h5-9H,1,10-15H2,2-4H3,(H,20,21);1H
InChIKeyBRWZMSKIJHOYEJ-UHFFFAOYSA-N
XLogP2.04
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111177318
2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110960277
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110046575
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961770
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide
CID 111493472
2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111153157
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111367084
1-(2-methylprop-2-enyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111088953
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
N,N-dimethyl-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961891
2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111367479

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide (CID 110961766) is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The InChIKey is BRWZMSKIJHOYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-16(2)14-20-19(21-15-18(25)22(3)4)24-12-10-23(11-13-24)17-8-6-5-7-9-17;/h5-9H,1,10-15H2,2-4H3,(H,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110961766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).