N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

C19H29IN6O3 — CID 111379019

IUPACN-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C19H28N6O3.HI/c1-2-20-19(21-13-15-3-7-17(8-4-15)25(27)28)24-11-9-23(10-12-24)14-18(26)22-16-5-6-16;/h3-4,7-8,16H,2,5-6,9-14H2,1H3,(H,20,21)(H,22,26);1H
InChIKeyWMOZOXWBKKGYPM-UHFFFAOYSA-N
MW516.38 g/mol
LogP1.57
Rot. Bonds7

About N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (PubChem CID 111379019) has the molecular formula C19H29IN6O3 and a molecular weight of 516.38 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
PubChem CID111379019
Molecular FormulaC19H29IN6O3
Molecular Weight516.38 g/mol
Exact Mass516.13
IUPAC NameN-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C19H28N6O3.HI/c1-2-20-19(21-13-15-3-7-17(8-4-15)25(27)28)24-11-9-23(10-12-24)14-18(26)22-16-5-6-16;/h3-4,7-8,16H,2,5-6,9-14H2,1H3,(H,20,21)(H,22,26);1H
InChIKeyWMOZOXWBKKGYPM-UHFFFAOYSA-N
XLogP1.57
TPSA103.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 110021303
N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378955
N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378885
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111367718
2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366590
2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 110021145
N-cyclopropyl-2-[4-[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111499727
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N-cyclopropyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198597
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745756
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111379026
N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110021163

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (CID 111379019) is N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC2CC2)CC1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The InChIKey is WMOZOXWBKKGYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3.HI/c1-2-20-19(21-13-15-3-7-17(8-4-15)25(27)28)24-11-9-23(10-12-24)14-18(26)22-16-5-6-16;/h3-4,7-8,16H,2,5-6,9-14H2,1H3,(H,20,21)(H,22,26);1H.
What are the key properties of N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide has a molecular weight of 516.38 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is sourced from PubChem (CID 111379019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).