N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C23H32IN5O — CID 111373840

IUPACN,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cccc3ccccc23)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-4-12-24-23(25-17-22(29)26(2)3)28-15-13-27(14-16-28)18-20-10-7-9-19-8-5-6-11-21(19)20;/h4-11H,1,12-18H2,2-3H3,(H,24,25);1H
InChIKeyOCGGXMSIQHSWPO-UHFFFAOYSA-N
MW521.45 g/mol
LogP2.80
Rot. Bonds6

About N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111373840) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111373840
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC NameN,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cccc3ccccc23)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-4-12-24-23(25-17-22(29)26(2)3)28-15-13-27(14-16-28)18-20-10-7-9-19-8-5-6-11-21(19)20;/h4-11H,1,12-18H2,2-3H3,(H,24,25);1H
InChIKeyOCGGXMSIQHSWPO-UHFFFAOYSA-N
XLogP2.80
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 52.80
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

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CID 110043194
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N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111373840) is N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cccc3ccccc23)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is OCGGXMSIQHSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-4-12-24-23(25-17-22(29)26(2)3)28-15-13-27(14-16-28)18-20-10-7-9-19-8-5-6-11-21(19)20;/h4-11H,1,12-18H2,2-3H3,(H,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111373840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).