N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C21H36IN5O2 — CID 111290688

IUPACN-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-22-21(23-9-10-24(15-16-27-2)18-7-8-18)26-13-11-25(12-14-26)19-5-4-6-20(17-19)28-3;/h4-6,17-18H,7-16H2,1-3H3,(H,22,23);1H
InChIKeyBNNKIDRVQNKJEE-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.12
Rot. Bonds9

About N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111290688) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111290688
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC NameN-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-22-21(23-9-10-24(15-16-27-2)18-7-8-18)26-13-11-25(12-14-26)19-5-4-6-20(17-19)28-3;/h4-6,17-18H,7-16H2,1-3H3,(H,22,23);1H
InChIKeyBNNKIDRVQNKJEE-UHFFFAOYSA-N
XLogP2.12
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111290688) is N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN(CCOC)C1CC1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is BNNKIDRVQNKJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-22-21(23-9-10-24(15-16-27-2)18-7-8-18)26-13-11-25(12-14-26)19-5-4-6-20(17-19)28-3;/h4-6,17-18H,7-16H2,1-3H3,(H,22,23);1H.
What are the key properties of N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).